Author: "Andrei Nikitin" / Topic: 01 natural sciences - Searchworks@Jio Institute Digital Library Search Results

Your search keyword '"Andrei Nikitin"' showing total 51 results

Start Over Author "Andrei Nikitin" Topic 01 natural sciences

51 results on '"Andrei Nikitin"'

1. The 2020 edition of the GEISA spectroscopic database

Author: Alain Campargue, S.A. Tashkun, Andrei Nikitin, R. Armante, G Z Li, Cyril Richard, A. Perrin, T. Delahaye, F. Kwabia Tchana, Nasser Moazzen-Ahmadi, Laurent Manceron, O.M. Lyulin, Jean-Marie Flaud, L. Crépeau, Volker Ebert, D. Jacquemart, Vincent Boudon, N.A. Scott, A. Chedin, V.I. Perevalov, E. Starikova, Alain Barbe, Vl.G. Tyuterev, N. Jacquinet-Husson, Antoine Jolly, L.H. Coudert, Sergei N. Yurchenko, Holger S. P. Müller, V. Douet, Semen Mikhailenko, Bastien Vispoel, Aleksandra A. Kyuberis, Olga V. Naumenko, Andrey Yachmenev, Cyril Crevoisier, J. Vander Auwera, R.R. Gamache, Van Swinderen Institute for Particle Physics and G, Precision Frontier, LAsers, Molécules et Environnement (LAME-LIPhy ), Laboratoire Interdisciplinaire de Physique [Saint Martin d’Hères] (LIPhy ), Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA), Institut Pierre-Simon-Laplace (IPSL (FR_636)), École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut national des sciences de l'Univers (INSU - CNRS)-École polytechnique (X)-Centre National d'Études Spatiales [Toulouse] (CNES)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité), De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies (MONARIS), and Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)
Subjects: 010504 meteorology & atmospheric sciences, Computer science, оценка спектроскопических параметров, Spectroscopic parameters evaluation, атмосферное поглощение, Earth and planetary radiative transfer, Infrared atmospheric sounding interferometer, computer.software_genre, 01 natural sciences, Space exploration, Line parameters, Carbon dioxide monitoring, 0103 physical sciences, молекулярная спектроскопия, Radiative transfer, ddc:530, Physical and Theoretical Chemistry, 010303 astronomy & astrophysics, Spectroscopy, ComputingMilieux_MISCELLANEOUS, 0105 earth and related environmental sciences, [PHYS.PHYS.PHYS-OPTICS]Physics [physics]/Physics [physics]/Optics [physics.optics], Molecular spectroscopic database, Database, базы данных, параметры линии, Atomic and Molecular Physics, and Optics, Lidar, 13. Climate action, Reference database, Atmospheric absorption, computer
Abstract: This paper describes the 2020 release of the GEISA database (Gestion et Etude des Informations Spectroscopiques Atmosphériques: Management and Study of Atmospheric Spectroscopic Information), developed and maintained at LMD since 1974. GEISA is the reference database for several current or planned Thermal and Short-Wave InfraRed (TIR and SWIR) space missions IASI (Infrared Atmospheric Sounding Interferometer), IASI-NG (IASI New Generation), MicroCarb (Carbon Dioxide Monitoring Mission), Merlin (MEthane Remote sensing LIdar missioN). It is actually a compilation of three databases: the “line parameters database”, the “cross-section sub-database” and the “microphysical and optical properties of atmospheric aerosols sub-database”. The new edition concerns only the line parameters dataset, with significant updates and additions implemented using the best available spectroscopic data. The GEISA-2020 line parameters database involves 58 molecules (145 isotopic species) and contains 6,746,987 entries, in the spectral range from 10−6 to 35877 cm−1. In this version, 23 molecules have been updated (with 10 new isotopic species) and 6 new molecules have been added (HONO, COFCl, CH3F, CH3I, RuO4, H2C3H2 (isomer of C3H4)) corresponding to 15 isotopic species. The compilation can be accessed through the AERIS data and services center for the atmosphere website (https://geisa.aeris-data.fr/), with the development of a powerful graphical tool and convenient searching, filtering, and plotting of data using modern technologies (PostgreSQL database, REST API, VueJS, Plotly). Based on four examples (H2O, O3, O2 and SF6), this paper also shows how the LMD in house validation algorithm SPARTE (Spectroscopic Parameters And Radiative Transfer Evaluation) helps to evaluate, correct, reject or defer the input of new spectroscopic data into GEISA and this, thanks to iterations with researchers from different communities (spectroscopy, radiative transfer).
Published: 2021

2. Towards a complete elucidation of the ro-vibrational band structure in the SF 6 infrared spectrum from full quantum-mechanical calculations

Author: Michael Rey, Andrei Nikitin, Vladimir G. Tyuterev, Iana S. Chizhmakova, Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), Laboratory of Quantum Mechanics of Molecules and Radiative Processes, V.E. Zuev Institute of Atmospheric Optics (IAO), and Siberian Branch of the Russian Academy of Sciences (SB RAS)
Subjects: Physics, [PHYS]Physics [physics], 010504 meteorology & atmospheric sciences, Opacity, Infrared, Ab initio, General Physics and Astronomy, Rotational–vibrational spectroscopy, 7. Clean energy, 01 natural sciences, Molecular physics, Spectral line, Excited state, 0103 physical sciences, Potential energy surface, [CHIM]Chemical Sciences, Physical and Theoretical Chemistry, Electronic band structure, 010303 astronomy & astrophysics, 0105 earth and related environmental sciences
Abstract: The first accurate and complete theoretical room-temperature rotationally resolved spectra in the range 300–3000 cm−1 are reported for the three most abundant isotopologues (32SF6, 33SF6 and 34SF6) of the sulfur hexafluoride molecule. The literature reports that SF6 is widely used as a prototype molecule for studying the multi-photon excitation processes with powerful lasers in the infrared range. On the other hand, SF6 is an important greenhouse molecule with a very long lifetime in the atmosphere. Because of relatively low vibrational frequencies, the hot bands of this molecule contribute significantly to the absorption infrared spectra even at room temperature. This makes the calculation of complete rovibrational line lists required for fully converged opacity modeling extremely demanding. In order to reduce the computational costs, symmetry was exploited at all stages of the first global variational nuclear motion calculations by means of irreducible tensor operators. More than 2600 new vibrational band centers were predicted using our empirically refined ab initio potential energy surface. Highly excited rotational states were calculated up to J = 121, resulting in 6 billion transitions computed from an ab initio dipole moment surface and distributed over more than 500 cold and hot bands. The final line lists are made available through the TheoReTS information system (http://theorets.univ-reims.fr, http://theorets.tsu.ru). For the first time, the major (ro)vibrational band structures in the wavenumber range corresponding to the strongest absorption in the infra-red are completely elucidated for a seven-atom molecule, providing excellent agreement with the observed spectral patterns. It is shown that the obtained results are more complete than all available line lists, permitting reliable modelling of the temperature dependence of the molecular opacity.
Published: 2021

3. Preliminary analysis of the interacting pentad bands (ν2+2ν4,ν2+ν3,4ν2,ν1+2ν2,2ν1) of CF4 in the 1600 – 1800 cm−1 region

Author: M. Mattoussi, X. Thomas, S.A. Tashkun, Hassen Aroui, Maud Rotger, Iana S. Chizhmakova, Vl.G. Tyuterev, Andrei Nikitin, and Michael Rey
Subjects: Physics, Radiation, 010504 meteorology & atmospheric sciences, Ab initio, 01 natural sciences, Atomic and Molecular Physics, and Optics, Hot band, Preliminary analysis, Dipole, symbols.namesake, Fourier transform, symbols, Atomic physics, Ground state, Hamiltonian (quantum mechanics), Contact transformation, Spectroscopy, 0105 earth and related environmental sciences
Abstract: The Fourier transform spectrum of CF4 in the 1600–1800 cm − 1 was recorded in Reims by using a White-type multi-pass cell to provide a path length of 8.262 m. In the present work, all spectrum analyses and fits were realized using the MIRS software based on tetrahedral tensorial formalism. By combining non-empirical contact transformation Hamiltonians for line positions and ab initio ro-vibrational normal-mode predictions for line intensities, we are able to achieve a simultaneous fit of effective Hamiltonian and dipole moment parameters of several cold and hot bands of CF4. Hamiltonian operator was expanded up to the sixth order for the ground state and for the { ν 2 + 2 ν 4 , ν 2 + ν 3 , 4 ν 2 , ν 1 + 2 ν 2 , 2 ν 1 } pentad. 1831 line positions were fitted to RMS of 1.5X10−3 cm−1. The standard deviation for line intensities for the cold bands { ν 2 + 2 ν 4 , ν 2 + ν 3 , 4 ν 2 , ν 1 + 2 ν 2 , 2 ν 1 } is of 1.1% and of 8% and 5% for the hot band transitions { 2 ν 2 + 2 ν 4 − ν 2 , 2 ν 2 + ν 3 − ν 2 } and { ν 2 + 3 ν 4 − ν 4 , ν 2 + ν 3 + ν 4 − ν 4 } , respectively.
Published: 2019

4. Modelling of the 2ν1- ν1 and ν1 band transitions of 13CH4 using high resolution Raman spectroscopy measurements

Author: Vl.G. Tyuterev, Andrei Nikitin, Raúl Z. Martínez, Dionisio Bermejo, E. Starikova, I. Chizhmakova, Denís Paredes-Roibás, Russian Science Foundation, Ministry of Science and Higher Education of the Russian Federation, Russian Academy of Sciences, Centre National de la Recherche Scientifique (France), and Ministerio de Economía y Competitividad (España)
Subjects: Materials science, 010504 meteorology & atmospheric sciences, Effective Hamiltonian, Pumped to the excited state, High resolution, Infrared spectroscopy, рамановская спектроскопия, 01 natural sciences, Molecular physics, symbols.namesake, метод накачка-зонд, Isotopologue, Pentad, Physics::Chemical Physics, метан, Spectroscopy, 0105 earth and related environmental sciences, Radiation, cпектры комбинационного рассеяния, High resolution Raman spectra, Tetradecad, Vibration-rotation states, Rotational–vibrational spectroscopy, Atomic and Molecular Physics, and Optics, эффективный гамильтониан, Dipole, Excited state, symbols, Raman spectroscopy, Hamiltonian (quantum mechanics), Methane
Abstract: The pump-probe technique for investigating vibrationally excited states via high resolution Raman spectroscopy was applied to CH methane isotopologue. The dipole transitions between A totally symmetric vibrational states are not active in IR spectra but these states can be efficiently studied using selective high resolution Raman spectroscopy. 80 vibration-rotation transitions, most of which belong to the 2ν– ν band have been assigned in the observed Raman spectra reported in this work. Including the Raman transitions in the simultaneous data fit improves the accuracy of the effective Hamiltonian and also rovibrational upper state levels of the ν, 2ν and 2ν (A) bands. A more accurate model of the ν vibration-rotation transitions improves the interpretation of the temperature dependence of Raman spectra involving the Pentad and Tetradecad polyads., Part of the research was performed at Institute of Monitoring of Climatic and Ecological Systems under contract of Russian Science Foundation (RSF), grant No. 19-77-10046. The research at the V.E. Zuev Institute of Atmospheric Optics was supported by the Ministry of Science and Higher Education of the Russian Federation (V.E. Zuev Institute of Atmospheric Optics of Siberian Branch of the Russian Academy of Sciences). The supports of the CNRS (France) in the frame of “Laboratoire International Associé SAMIA”, of IDRIS / CINES computer centers of France and of the ROMEO computer center Reims-Champagne-Ardenne are acknowledged. R.Z. Martínez, D. Paredes-Roibás and D. Bermejo acknowledge the funding received from Project FIS2017-84391-C2-1-P of Ministerio de Economía y Competitividad.
Published: 2021

5. Vibrational levels of formaldehyde: Calculations from new high precision potential energy surfaces and comparison with experimental band origins

Author: Michael Rey, Attila Tajti, Alexander E. Protasevich, Alena A. Rodina, Vladimir G. Tyuterev, Andrei Nikitin, V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS), Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), Eötvös Loránd University (ELTE), and Tomsk State University [Tomsk]
Subjects: поверхность потенциальной энергии, 010504 meteorology & atmospheric sciences, Ab initio, vibrational energy levels, Electronic structure, 01 natural sciences, Molecular physics, Force field (chemistry), оператор кинетической энергии, вибрационная энергия, формальдегид, Ab initio quantum chemistry methods, Physics::Atomic and Molecular Clusters, Isotopologue, Physics::Chemical Physics, Spectroscopy, 0105 earth and related environmental sciences, Physics, Radiation, kinetic energy operator, Potential energy, Atomic and Molecular Physics, and Optics, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Potential energy surface, Normal coordinates, formaldehyde, potential energy surface
Abstract: International audience; Vibrational energy levels of H 2 CO are reported using global variational nuclear motion calculations from new ab initio and empirically optimized full 6-dimensional ab initio potential energy surfaces in ground electronic state of the formaldehyde molecule. Ab initio calculations were carried out using extended electronic structure coupled-cluster calculations accounting for dynamic electron correlations including triple and quadruple excitations as well as relativistic and diagonal Born-Oppenheimer corrections. Variational nuclear motion calculations are compared in different set of coordinates with exact kinetic energy operator and in normal coordinates with Watson-Eckart kinetic energy operator. Our best ab initio potential energy surface including the above mentioned contributions provides the RMS (obs.-calc.) errors of 0.25 cm-1 for fifteen vibrational band centers without empirically adjusted parameters. The average error drops down to 0.08 cm-1 for an empirically optimized potential energy function with six adjusted parameters corresponding to quadratic force field terms. The estimation of the accuracy for the calculated vibrational levels in an extended range up to 4500 cm-1 shows that the set of ab initio vibrational levels could be more consistent than experimental levels obtained from earlier studies of low resolution spectra. The comparison of the calculated and experimental vibrational energy levels of the D 2 CO isotopologue is also reported.
Published: 2021

6. First Full-Dimensional Potential Energy and Dipole Moment Surfaces of SF 6

Author: Andrei Nikitin, Vladimir G. Tyuterev, Michael Rey, Iana S. Chizhmakova, V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS), Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), Institute of Monitoring of Climatic and Ecological Systems (IMCES), QUAMER laboratory , Tomsk State University, and Tomsk State University [Tomsk]
Subjects: Octahedral Group octahedron, Ab initio, SF 6, 010402 general chemistry, 01 natural sciences, 0103 physical sciences, Physics::Atomic and Molecular Clusters, Molecule, [CHIM]Chemical Sciences, low resolution spectra Potential Energy Surface, Physics::Chemical Physics, Physical and Theoretical Chemistry, ComputingMilieux_MISCELLANEOUS, [PHYS]Physics [physics], 010304 chemical physics, Chemistry, ab initio, Potential energy, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Dipole, Dipole moment surface, Potential energy surface, Moment (physics), Atomic physics, [CHIM.OTHE]Chemical Sciences/Other, potential energy surface, SF6
Abstract: A 15-dimensional analytical form for the potential energy and dipole moment surfaces of the SF6 molecule in the ground electronic state is obtained using ab initio methods. In order to calculate th...
Published: 2020

7. Line list of 12CH4 in the 4300–4600 cm−1 region

Author: Andrei Nikitin, Laurent Manceron, Alena Rodina, X. Thomas, Ludovic Daumont, Iana S. Chizhmakova, Vl.G. Tyuterev, S.A. Tashkun, Keeyoon Sung, Michael Rey, A.E. Protasevich, De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies (MONARIS), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS), Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), Ligne AILES, Synchrotron SOLEIL, Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), JET PROPULSION LABORATORY CALIFORNIA INSTITUTE OF TECHNOLOGY PASADENA USA, Partenaires IRSTEA, Institut national de recherche en sciences et technologies pour l'environnement et l'agriculture (IRSTEA)-Institut national de recherche en sciences et technologies pour l'environnement et l'agriculture (IRSTEA), QUAMER laboratory , Tomsk State University, and Tomsk State University [Tomsk]
Subjects: 010504 meteorology & atmospheric sciences, effective Hamiltonian, Transition dipole moment, Ab initio, Octad, 01 natural sciences, Hot band, Standard deviation, Spectral line, symbols.namesake, Path length, vibration-rotation states, [CHIM]Chemical Sciences, long path FTIR, Spectroscopy, ComputingMilieux_MISCELLANEOUS, 0105 earth and related environmental sciences, Physics, [PHYS]Physics [physics], Radiation, methane, high resolution spectra, Atomic and Molecular Physics, and Optics, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Dipole, CH 4, symbols, infrared absorption, Atomic physics, intensities, Hamiltonian (quantum mechanics)
Abstract: Four spectra of normal samples of CH4 in the 4300–4600 cm−1 region were recorded by using a Fourier transform spectrometer in Reims, France at long paths (202 m, 602 m, 1604 m, and 1804 m) and different pressures. Additional spectra of 12CH4 covering the same region were obtained at 80–123 K, and 93 m path length at SOLEIL Synchrotron in Paris for different pressures and were used to measure low-J lines. Line positions and intensities were retrieved by non-linear least-squares curve-fitting procedures and analyzed using effective Hamiltonian and effective dipole transition moment models. A new measured line list contains positions and intensities for 14,151 absorption features. Quantum assignments were made for more than 10,304 transitions of 12CH4, which represent ∼99% of the integrated line intensity observed in this region. Some 1699 hot band transitions for (Dyad – Tetradecad) system were assigned. The resulting list of lines is significantly more accurate than previous empirical compilations. Positions of 8605 cold band transitions for (GS – Octad) system were fitted with an RMS standard deviation of 0.0014 cm−1. The sum of observed intensities between 4300 and 4600 cm−1 fell within 8% of the predicted value from ab initio variational calculations reported in the TheoReTS database ( http://theorets.univ-reims.fr ; http://theorets.tsu.ru ).
Published: 2020

8. Derivation of ρ-dependent coordinate transformations for nonrigid molecules in the Hougen–Bunker–Johns formalism

Author: Andrei Nikitin, Dominika Viglaska, Vladimir G. Tyuterev, Michael Rey, Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), Chemistry Department, Queen's University, Queen's University [Kingston, Canada], Laboratory of Theoretical Spectroscopy [Tomsk] (LTS), V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS)-Siberian Branch of the Russian Academy of Sciences (SB RAS), QUAMER laboratory , Tomsk State University, Tomsk State University [Tomsk], and Siberian Branch of the Russian Academy of Sciences (SB RAS)
Subjects: Physics, [PHYS]Physics [physics], Curvilinear coordinates, Axis system, 010304 chemical physics, Computation, General Physics and Astronomy, Lie group, 010402 general chemistry, 01 natural sciences, Potential energy, 0104 chemical sciences, Vibration, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Classical mechanics, Amplitude, [PHYS.QPHY]Physics [physics]/Quantum Physics [quant-ph], Normal mode, 0103 physical sciences, [CHIM]Chemical Sciences, Physical and Theoretical Chemistry, ComputingMilieux_MISCELLANEOUS
Abstract: In this paper, we report a series of transformations for the construction of a Hamiltonian model for nonrigid polyatomic molecules in the framework of the Hougen-Bunker-Johns formalism (HBJ). This model is expressed in normal mode coordinates for small vibrations and in a specific coordinate ρ to describe the large amplitude motion. For the first time, a general procedure linking the "true" curvilinear coordinates to ρ is proposed, allowing the expression of the potential energy part in the same coordinate representation as the kinetic energy operator, whatever the number of atoms. A Lie group-based method is also proposed for the derivation of the reference configuration in the internal axis system. This work opens new perspectives for future high-resolution spectroscopy studies of nonrigid, medium-sized molecules using HBJ-type Hamiltonians. Illustrative examples and computation of vibrational energy levels on semirigid and nonrigid molecules are given to validate this method.
Published: 2020

9. A global view of isotopic effects on ro-vibrational spectra of six-atomic molecules: a case study of eleven ethylene species

Author: Dominika Viglaska-Aflalo, Michael Rey, Thibault Delahaye, Andrei Nikitin, Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS), Laboratory of Quantum Mechanics of Molecules and Radiative Processes, Laboratoire de Météorologie Dynamique (UMR 8539) (LMD), Institut national des sciences de l'Univers (INSU - CNRS)-École polytechnique (X)-École des Ponts ParisTech (ENPC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Département des Géosciences - ENS Paris, École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS Paris), and Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)
Subjects: Materials science, 010504 meteorology & atmospheric sciences, [PHYS.PHYS.PHYS-ATM-PH]Physics [physics]/Physics [physics]/Atomic and Molecular Clusters [physics.atm-clus], Ab initio, General Physics and Astronomy, 01 natural sciences, Potential energy, Molecular physics, Spectral line, symbols.namesake, Dipole, Deuterium, 0103 physical sciences, symbols, [CHIM]Chemical Sciences, Isotopologue, Symmetry breaking, Physical and Theoretical Chemistry, Hamiltonian (quantum mechanics), 010303 astronomy & astrophysics, ComputingMilieux_MISCELLANEOUS, 0105 earth and related environmental sciences
Abstract: International audience; In this work, we present a global view of the impact of isotopic substitutions on eleven ethylene isotopologues spectra obtained from variational calculations using accurate ab initio potential energy and dipole moment surfaces. That may lead to some important changes in molecular spectra due to symmetry breaking eects lowering the initial D 2h symmetry of 12 C 2 H 4 (≡ 12 CH 2 12 CH 2) to C 2v ,C 2h or C s. For the very rst time, we report ab initio predictions for 12 C 2 D 4 (≡ 12 CD 2 12 CD 2) and three C s species : 12 CHD 13 CH 2 , 13 CHD 12 CH 2 and 12 C 2 HD 3 (≡ 12 CD 2 12 CHD). To this end, we have considered the normal-mode approach based on our reduced Eckart-Watson Hamiltonian combined with ethylene ab initio surfaces. This work will contribute to the complete theoretical studies of the deuterated and 13 C-enriched ethylene isotopologues. A total of 1252 vibrational levels is computed and all the corresponding transitions in the energy range ≤ 3100 cm −1 are predicted and compared to 151 bands assigned from experimental spectra analyses.
Published: 2020

10. Improved line list of 12CH4 in the 8850–9180 cm−1 region

Author: L. N. Sinitsa, Michael Rey, A.E. Protasevich, A. A. Lugovskoy, Andrei Nikitin, Viktor I. Serdyukov, Vl.G. Tyuterev, V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS), Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), QUAMER laboratory , Tomsk State University, and Tomsk State University [Tomsk]
Subjects: Physics, [PHYS]Physics [physics], Radiation, 010504 meteorology & atmospheric sciences, Transition dipole moment, Ab initio, Infrared spectroscopy, 01 natural sciences, Atomic and Molecular Physics, and Optics, Spectral line, symbols.namesake, Dipole, symbols, [CHIM]Chemical Sciences, HITRAN, Atomic physics, Hamiltonian (quantum mechanics), Quantum, Spectroscopy, ComputingMilieux_MISCELLANEOUS, 0105 earth and related environmental sciences
Abstract: Three spectra of normal samples of CH4 in the 8850–9180 cm−1 region were recorded at temperatures 296 K, 254 K, 208 K by using a Fourier transform spectrometer in Tomsk with the cell path of 2.2 m. Additional spectra of 12CH4 covering the same spectral range were obtained at 108 K with the cell path of 0.2 m. The lower energy levels were corrected for 1029 lines available in the HITRAN [1] database in this range. Additionally, 275 new quantum assignments were added using ab initio variational calculations combined with the spectra analyses based on effective Hamiltonian and effective dipole transition moment fits. Simulations of observed spectra show that new line list is much more accurate for lower temperatures than the previous compilation included in HITRAN-2016. Finally, the lower state energies are provided for 1304 transitions that represents ∼66% of the integrated line intensity observed in this region at 296 K. The sum of observed intensities between 8850 and 9180 cm−1 agree within 7% to the predicted value of ab initio variational calculations reported in the TheoReTS database (http://theorets.univ-reims.fr; http://theorets.tsu.ru).
Published: 2019

11. New accurate theoretical line lists of 12CH4 and 13CH4 in the 0–13400 cm−1 range: Application to the modeling of methane absorption in Titan’s atmosphere

Author: Michael Rey, Vladimir G. Tyuterev, Bruno Bézard, Athena Coustenis, Andrei Nikitin, and Pascal Rannou
Subjects: Physics, 010504 meteorology & atmospheric sciences, Near-infrared spectroscopy, Ab initio, Astronomy and Astrophysics, 01 natural sciences, Spectral line, Computational physics, Photometry (optics), symbols.namesake, 13. Climate action, Space and Planetary Science, 0103 physical sciences, Mixing ratio, symbols, Radiative transfer, Titan (rocket family), 010303 astronomy & astrophysics, Stratosphere, 0105 earth and related environmental sciences
Abstract: The spectrum of methane is very important for the analysis and modeling of Titan’s atmosphere but its insufficient knowledge in the near infrared, with the absence of reliable absorption coefficients, is an important limitation. In order to help the astronomer community for analyzing high-quality spectra, we report in the present work the first accurate theoretical methane line lists (T = 50–350 K) of 12 CH 4 and 13 CH 4 up to 13400 cm − 1 ( > 0.75 µm). These lists are built from extensive variational calculations using our recent ab initio potential and dipole moment surfaces and will be freely accessible via the TheoReTS information system ( http://theorets.univ-reims.fr , http://theorets.tsu.ru ). Validation of these lists is presented throughout the present paper. For the sample of lines where upper energies were available from published analyses of experimental laboratory 12 CH 4 spectra, small empirical corrections in positions were introduced that could be useful for future high-resolution applications. We finally apply the TheoRetS line list to model Titan spectra as observed by VIMS and by DISR, respectively onboard Cassini and Huygens. These data are used to check that the TheoReTS line lists are able to model observations. We also make comparisons with other experimental or theoretical line lists. It appears that TheoRetS gives very reliable results better than ExoMol and even than HITRAN2012, except around 1.6 µm where it gives very similar results. We conclude that TheoReTS is suitable to be used for the modeling of planetary radiative transfer and photometry. A re-analysis of spectra recorded by the DISR instrument during the descent of the Huygens probe suggests that the CH 4 mixing ratio decreases with altitude in Titan’s stratosphere, reaching a value of ∼ 10 − 2 above the 110 km altitude.
Published: 2018

12. Matrix elements of vibration kinetic energy operator of tetrahedral molecules in non-orthogonal-dependent coordinates

Author: Alexander E. Protasevich and Andrei Nikitin
Subjects: Work (thermodynamics), 010304 chemical physics, Chemistry, Log-polar coordinates, Biophysics, Tetrahedral molecular geometry, 010402 general chemistry, Condensed Matter Physics, 01 natural sciences, Symmetry (physics), 0104 chemical sciences, Energy operator, Matrix (mathematics), Classical mechanics, Orthogonal coordinates, 0103 physical sciences, Potential energy surface, Physical and Theoretical Chemistry, Molecular Biology
Abstract: In this work, we propose an algorithm for calculating the matrix elements of the kinetic energy operator for tetrahedral molecules. This algorithm uses the dependent six-angle coordinates (6A) and takes into account the full symmetry of molecules. Unlike A.V. Nikitin, M. Rey, and Vl. G. Tyuterev who operate with the kinetic energy operator only in Radau orthogonal coordinates, we consider a general case. The matrix elements are shown to be a sum of products of one-dimensional integrals.
Published: 2017

13. Spectroscopic line parameters of 12 CH 4 for atmospheric composition retrievals in the 4300–4500 cm −1 region

Author: M. A. H. Smith, Adriana Predoi-Cross, Robab Hashemi, Andrei Nikitin, V. Malathy Devi, Vl.G. Tyuterev, and Keeyoon Sung
Subjects: Radiation, Materials science, 010504 meteorology & atmospheric sciences, Fourier transform spectrometers, Analytical chemistry, 01 natural sciences, Jet propulsion, Atomic and Molecular Physics, and Optics, Spectral line, Methane, 010309 optics, Atmospheric composition, chemistry.chemical_compound, Nuclear magnetic resonance, chemistry, 13. Climate action, 0103 physical sciences, Curve fitting, Relaxation matrix, Spectroscopy, 0105 earth and related environmental sciences, Line (formation)
Abstract: Due to the importance of methane as a trace atmospheric gas and a greenhouse gas, we have carried out a precise line-shape study to obtain the CH 4 –CH 4 and CH 4 –air half-width coefficients, CH 4 –CH 4 and CH 4 –air shift coefficients and off-diagonal relaxation matrix element coefficients for methane transitions in the spectral range known as the “ methane Octad ”. In addition, the associated temperature dependences of these coefficients have been measured in the 4300–4500 cm −1 region of the Octad. The high signal to noise ratio spectra of pure methane and of dilute mixtures of methane in dry air with high resolution have been recorded at temperatures from 148 K to room temperature using the Bruker IFS 125 HR Fourier transform spectrometer (FTS) at the Jet Propulsion Laboratory, Pasadena, California. The analysis of spectra was done using a multispectrum non-linear least-squares curve fitting technique. Theoretical calculations have been performed and the results are compared with the previously published line positions, intensities and with the line parameters available in the GEISA and HITRAN2012 databases.
Published: 2017

14. Line list for NF3 molecule in the 1750–1950 cm−1 region

Author: Sergei A. Tashkun, Michael Rey, L.N. Sinitsa, Alena Rodina, O. V. Egorov, Victor Serdyukov, Andrei Nikitin, Laboratory of Theoretical Spectroscopy [Tomsk] (LTS), V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS)-Siberian Branch of the Russian Academy of Sciences (SB RAS), Tomsk State University [Tomsk], Groupe de spectrométrie moléculaire et atmosphérique (GSMA), and Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS)
Subjects: трифторид азота, 010504 meteorology & atmospheric sciences, Ab initio, 01 natural sciences, 7. Clean energy, symbols.namesake, [SPI]Engineering Sciences [physics], Radiative transfer, FTIR-спектроскопия, Molecule, [CHIM]Chemical Sciences, интенсивность спектральных линий, Spectroscopy, ComputingMilieux_MISCELLANEOUS, 0105 earth and related environmental sciences, Physics, [PHYS]Physics [physics], дипольный момент, Radiation, Rotational–vibrational spectroscopy, Potential energy, Atomic and Molecular Physics, and Optics, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Dipole, 13. Climate action, Potential energy surface, symbols, Atomic physics, Hamiltonian (quantum mechanics)
Abstract: We report the line list for the 2v3(A1,E) and v1+v3(E) strong bands of the NF3 molecule which is considered as long living greenhouse gas in the atmosphere with a significant radiative force potential. To construct the line list, the variational calculations based on the ab initio surfaces of the potential energy and dipole moment were combined with high-resolution data on line positions. The effective polyad model was developed for NF3 by the sixth-order contact transformation of the full rovibrational Hamiltonian. The theoretical parameters of the effective Hamiltonian were then refined by fitting to experimental transitions presented in literature. The parameters of the effective dipole moment were obtained from fitting to our ab initio line intensities. The results of the simulations are consistent with our Fourier Transform spectra within their uncertainty of 10%.
Published: 2019

15. Atlas of experimental and theoretical high-temperature methane cross sections from T = 295 to 1000 K in the near-infrared

Author: Peter F. Bernath, Vladimir G. Tyuterev, Michael Rey, Andy Wong, Andrei Nikitin, Department of Chemistry and Biochemistry [Norfolk], Old Dominion University [Norfolk] (ODU), Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), Laboratory of Theoretical Spectroscopy [Tomsk] (LTS), V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS)-Siberian Branch of the Russian Academy of Sciences (SB RAS), QUAMER laboratory , Tomsk State University, and Tomsk State University [Tomsk]
Subjects: 010504 meteorology & atmospheric sciences, Absorption spectroscopy, Ab initio, 01 natural sciences, Spectral line, Ab initio quantum chemistry methods, 0103 physical sciences, [CHIM]Chemical Sciences, [MATH]Mathematics [math], Spectral resolution, 010303 astronomy & astrophysics, ComputingMilieux_MISCELLANEOUS, метан, 0105 earth and related environmental sciences, астрономические базы данных, [PHYS]Physics [physics], Physics, Near-infrared spectroscopy, Astronomy and Astrophysics, Potential energy, Computational physics, Dipole, 13. Climate action, Space and Planetary Science, инфракрасная область спектра, [SDE]Environmental Sciences
Abstract: Spectra of hot methane were recorded using a tube furnace and a high-resolution Fourier transform spectrometer. We obtained experimental absorption spectra in the 1.85–1.11 μm near-infrared region at eight temperatures ranging from 295 K up to 1000 K. We have converted these into an atlas of absorption cross sections at each temperature for the methane tetradecad, icosad and triacontad polyads, excluding some spectral intervals either strongly contaminated by water or due to baseline fringes. On the theoretical side, the spectra were simulated from the ab initio-based Reims-Tomsk TheoReTS line list for the same experimental conditions. This line list has been constructed by global variational calculations from potential energy and dipole moment surfaces followed by empirical line position corrections deduced from previously published analyses. The comparisons showed very good overall agreement between observations and theory at high spectral resolution for the tetradecad and icosad and at medium or low resolution above this range. A full set of the theoretical absorption cross sections is also included. Detailed temperature dependence of the methane absorption enables the efficient method of remotely probing the temperature of distant astronomical objects based on a comparison of relative signals in carefully selected spectral intervals. This first combined experimental and theoretical easy-to-use cross-section library in the near-infrared should be of major interest for the interpretation of current and future astronomical observations up to a resolving power of 100,000–300,000 in the range 6400–7600 cm−1 and a resolving power of 5000–10,000 in the higher wavenumber range up to 9000 cm−1.
Published: 2019

16. Improved spectroscopic line list of methyl chloride in the 1900–2600 cm−1 spectral region

Author: Iouli E. Gordon, T.A. Dmitrieva, and Andrei Nikitin
Subjects: Radiation, Materials science, 010504 meteorology & atmospheric sciences, Infrared, Analytical chemistry, Fourier transform spectra, 01 natural sciences, Chloride, Atomic and Molecular Physics, and Optics, Spectral line, Line list, Dipole, Nuclear magnetic resonance, 0103 physical sciences, medicine, Molecule, Isotopologue, 010303 astronomy & astrophysics, Spectroscopy, 0105 earth and related environmental sciences, medicine.drug
Abstract: Parameters of line positions and line intensities up to 2×10 –25 cm −1 /(molecule cm −2 ) for 12 CH 3 35 Cl and 12 CH 3 37 Cl were retrieved from the Fourier transform spectra in the range of 1900–2600 cm −1 . Line intensities were scaled with measurements from literature. Measured line positions and intensities were treated using global effective Hamiltonian and dipole moment model. The RMS of intensity fitting was 7.4% for 12 CH 3 35 Cl and 6.6% for 12 CH 3 37 Cl. List of positions and intensities were calculated for 22,098 and 21,014 lines between 1900 and 2600 cm −1 for 12 CH 3 35 Cl and 12 CH 33 7 Cl, respectively. Updated intensities allow extending assignments. The new line list of positions and intensities for both isotopologues in this spectral region was calculated. The calculations from the line list of this work have been compared with values from the HITRAN2012 database and PNNL spectra.
Published: 2016

17. Global modeling of NF3 line positions and intensities from far to mid-infrared up to 2200 cm−1

Author: O. V. Egorov, Alena Rodina, Vladimir G. Tyuterev, Sergei Tashkun, Michael Rey, and Andrei Nikitin
Subjects: Physics, Line list, Radiation, 010504 meteorology & atmospheric sciences, Potential energy surface, Mid infrared, Astrophysics, Global modeling, 01 natural sciences, Spectroscopy, Atomic and Molecular Physics, and Optics, 0105 earth and related environmental sciences, Line (formation)
Abstract: In this work we report first global modeling of NF3 line positions and intensities up to the Tetradecad range of interacting bands (
Published: 2019

18. Understanding global infrared opacity and hot bands of greenhouse molecules with low vibrational modes from first-principles calculations: the case of CF4

Author: Andrei Nikitin, Michael Rey, Vladimir G. Tyuterev, and Iana S. Chizhmakova
Subjects: Physics, education.field_of_study, 010304 chemical physics, 010504 meteorology & atmospheric sciences, Opacity, Infrared, Population, Ab initio, General Physics and Astronomy, Rotational–vibrational spectroscopy, колебательные моды, 01 natural sciences, Molecular physics, Spectral line, Excited state, 0103 physical sciences, инфракрасное излучение, Physical and Theoretical Chemistry, education, Absorption (electromagnetic radiation), тетрафторметан, 0105 earth and related environmental sciences
Abstract: Fluorine containing molecules have a particularly long atmospheric lifetime and their very big estimated global warming potentials are expected to rapidly increase in the future. This work is focused on the global theoretical prediction of infrared spectra of the tetrafluoromethane molecule that is considered as a potentially powerful greenhouse gas having the largest estimated lifetime of over 50 000 years in the atmosphere. The presence of relatively low vibrational frequencies makes the Boltzmann population of the excited levels important. Consequently, the “hot bands” corresponding to transitions among excited rovibrational states contribute significantly to the CF4 opacity in the infrared even at room temperature conditions but the existing laboratory data analyses are not sufficiently complete. In this work, we construct the first accurate and complete ab initio based line lists for CF4 in the range 0–4000 cm−1, containing rovibrational bands that are the most active in absorption. An efficient basis set compression method was applied to predict more than 700 new bands and subbands via variational nuclear motion calculations. We show that already at room temperature a quasi-continuum of overlapping weak lines appears in the CF4 infrared spectra due to the increasing density of bands and transitions. In order to converge the infrared opacity at room temperature, it was necessary to include a high rotational quantum number up to J = 80 resulting in 2 billion rovibrational transitions. In order to make the cross-section simulation faster, we have partitioned our data into two parts: (a) strong & medium line lists with lower energy levels for calculation of selective absorption features that can be used at various temperatures and (b) compressed “super-line” libraries of very weak transitions contributing to the quasi-continuum modelling. Comparisons with raw previously unassigned experimental spectra showed a very good accuracy for integrated absorbance in the entire range of the reported spectra predictions. The data obtained in this work will be made available through the TheoReTS information system (http://theorets.univ-reims.fr, http://theorets.tsu.ru) that contains ab initio born line lists and provides a user-friendly graphical interface for a fast simulation of the CF4 absorption cross-sections and radiance under various temperature conditions from 80 K to 400 K.
Published: 2018

19. Analysis of the absorption spectrum of 12 CH 4 in the region 5855–6250 cm −1 of the 2ν 3 band

Author: Michael Rey, Samir Kassi, Vl.G. Tyuterev, S.A. Tashkun, Alain Campargue, Iana S. Chizhmakova, Andrei Nikitin, Didier Mondelain, Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), LAsers, Molécules et Environnement (LAME-LIPhy), Laboratoire Interdisciplinaire de Physique [Saint Martin d’Hères] (LIPhy), and Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])
Subjects: Physics, [PHYS.PHYS.PHYS-OPTICS]Physics [physics]/Physics [physics]/Optics [physics.optics], Radiation, 010304 chemical physics, 010504 meteorology & atmospheric sciences, Absorption spectroscopy, Ab initio, Rotational–vibrational spectroscopy, 7. Clean energy, 01 natural sciences, Atomic and Molecular Physics, and Optics, Cavity ring-down spectroscopy, symbols.namesake, Dipole, 0103 physical sciences, Potential energy surface, symbols, HITRAN, Atomic physics, Hamiltonian (quantum mechanics), Spectroscopy, ComputingMilieux_MISCELLANEOUS, 0105 earth and related environmental sciences
Abstract: Accurate rovibrational analysis of the upper part of the Tetradecad 12 CH 4 spectrum in the 5855–6250 cm −1 region is reported for J ≤ 10. The analysis uses the WKLMC experimental line list previously obtained in Grenoble by Cavity Ring Down Spectroscopy and Differential laser Absorption Spectroscopy at T = 296 K. Based on a previously published ab initio potential energy surface, the full Hamiltonian of methane nuclear motion was reduced to an effective Hamiltonian using high-order Contact Transformation method with a subsequent empirical optimization of parameters. Overall, more than 3200 12 CH 4 transitions are assigned adding about 1800 new assignments to those provided in the HITRAN database for 12 CH 4 in the region. The 12 CH 4 experimental line positions were fitted with RMS standard deviations of 0.0015 cm −1 and 2381 line intensities were modeled using an effective dipole moment with the RMS deviation of 8%. Rovibrational energy levels of sixteen vibrational states of the upper part of the Tetradecad system were determined. For the first time all three sub-levels of the weak 4ν 2 band were assigned. As a result, a new version of the WKLMC list for natural methane at 296 K is provided including the new assignments in the 5855–6250 cm −1 region.
Published: 2017

20. First theoretical global line lists of ethylene (12C2H4) spectra for the temperature range 50-700 K in the far-infrared for quantification of absorption and emission in planetary atmospheres

Author: Andrei Nikitin, Michael Rey, Vl.G. Tyuterev, T. Delahaye, Université de Reims Champagne-Ardenne (URCA), Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA (UMR_7583)), Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité), Institut Pierre-Simon-Laplace (IPSL (FR_636)), École normale supérieure - Paris (ENS-PSL), and Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut national des sciences de l'Univers (INSU - CNRS)-École polytechnique (X)-Centre National d'Études Spatiales [Toulouse] (CNES)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité)
Subjects: Physics, 010504 meteorology & atmospheric sciences, Opacity, molecular data, [SDU.ASTR]Sciences of the Universe [physics]/Astrophysics [astro-ph], Infrared, атмосферы планет, methods: laboratory: molecular, Astronomy and Astrophysics, 01 natural sciences, Spectral line, Dipole, спектры поглощения, Far infrared, Space and Planetary Science, radiative transfer, [SDU]Sciences of the Universe [physics], 0103 physical sciences, Radiative transfer, спектры излучения, Emission spectrum, Atomic physics, Absorption (electromagnetic radiation), 010303 astronomy & astrophysics, 0105 earth and related environmental sciences
Abstract: International audience; We present the construction of complete and comprehensive ethylene line lists for the temperatures 50-700 K based on accurate ab initio potential and dipole moment surfaces and extensive first-principle calculations. Three lists spanning the [0-6400] cm-1 infrared region were built at T = 80, 160, and 296 K, and two lists in the range [0-5200] cm-1 were built at 500 and 700 K. For each of these five temperatures, we considered possible convergence problems to ensure reliable opacity calculations. Our final list at 700 K was computed up to J = 71 and contains almost 60 million lines for intensities I > 5 × 10-27 cm/molecule. Comparisons with experimental spectra carried out in this study showed that for the most active infrared bands, the accuracy of band centers in our theoretical lists is better on average than 0.3 cm-1, and the integrated absorbance errors in the intervals relevant for spectral analyses are about 1-3%. These lists can be applied to simulations of absorption and emission spectra, radiative and non-LTE processes, and opacity calculations for planetary and astrophysical applications. The lists are freely accessible through the TheoReTS information system at http://theorets.univ-reims.fr and http://theorets.tsu.ru
Published: 2016

21. Full-dimensional potential energy and dipole moment surfaces of GeH4 molecule and accurate first-principle rotationally resolved intensity predictions in the infrared

Author: Michael Rey, Balasubramoniam Murali Krishna, Alena Rodina, Andrei Nikitin, and Vladimir G. Tyuterev
Subjects: 010304 chemical physics, германий, Ab initio, 010402 general chemistry, 01 natural sciences, Potential energy, Symmetry (physics), 0104 chemical sciences, chemistry.chemical_compound, Dipole, chemistry, потенциальная энергия, Germane, 0103 physical sciences, Moment (physics), Potential energy surface, дипольные моменты, Physics::Atomic and Molecular Clusters, First principle, Physics::Chemical Physics, Physical and Theoretical Chemistry, Atomic physics
Abstract: Nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) of the germane molecule are constructed using extended ab initio CCSD(T) calculations at 19 882 points. PES analytical representation is determined as an expansion in nonlinear symmetry adapted products of orthogonal and internal coordinates involving 340 parameters up to eighth order. Minor empirical refinement of the equilibrium geometry and of four quadratic parameters of the PES computed at the CCSD(T)/aug-cc-pVQZ-DK level of the theory yielded the accuracy below 1 cm–1 for all experimentally known vibrational band centers of five stable isotopologues of 70GeH4, 72GeH4, 73GeH4, 74GeH4, and 76GeH4 up to 8300 cm–1. The optimized equilibrium bond re = 1.517 594 Å is very close to best ab initio values. Rotational energies up to J = 15 are calculated using potential expansion in normal coordinate tensors with maximum errors of 0.004 and 0.0006 cm–1 for 74GeH4 and 76GeH4. The DMS analytical representation is determined through an expansion in symmetry-adapted products of internal nonlinear coordinates involving 967 parameters up to the sixth order. Vibration–rotation line intensities of five stable germane isotopologues were calculated from purely ab initio DMS using nuclear motion variational calculations with a full account of the tetrahedral symmetry of the molecules. For the first time a good overall agreement of main absorption features with experimental rotationally resolved Pacific Northwest National Laboratory spectra was achieved in the entire range of 700–5300 cm–1. It was found that very accurate description of state-dependent isotopic shifts is mandatory to correctly describe complex patterns of observed spectra at natural isotopic abundance resulting from the superposition of five stable isotopologues. The data obtained in this work will be made available through the TheoReTS information system.
Published: 2016

22. The 2015 edition of the GEISA spectroscopic database

Author: C. Boutammine, André Fayt, Keeyoon Sung, Jeanna Buldyreva, V.I. Perevalov, R. Armante, Elena Jiménez, Maud Rotger, Johannes Orphal, N. Poulet-Crovisier, Andrei Nikitin, Nicole Jacquinet-Husson, O.M. Lyulin, An-Wen Liu, Jeremy J. Harrison, Nina N. Lavrentieva, Brian J. Drouin, Agnes Perrin, Alain Campargue, E. R. Polovtseva, Øivind Hodnebrog, Jean-Marie Flaud, Semen Mikhailenko, Alain Barbe, A. Bouhdaoui, Vl.G. Tyuterev, L. H. Coudert, A. Chedin, Cyril Crevoisier, Shanshan Yu, Vincent Boudon, Holger S. P. Müller, Linda R. Brown, Adriana Predoi-Cross, V. M. Devi, Cathy Boonne, J. Vander Auwera, S.A. Tashkun, Shui-Ming Hu, Steven T. Massie, Olga V. Naumenko, D. Jacquemart, A. Makie, N.A. Scott, Christa Fittschen, Lorenzo Lodi, Claus J. Nielsen, Jonathan Tennyson, Boris A. Voronin, L. Crépeau, Albert A. Ruth, Robert R. Gamache, Christian Hill, Michael J. Down, D. Chris Benner, V. Capelle, Antoine Jolly, Laboratoire de Météorologie Dynamique (UMR 8539) ( LMD ), Université Pierre et Marie Curie - Paris 6 ( UPMC ) -Institut national des sciences de l'Univers ( INSU - CNRS ) -École polytechnique ( X ) -École des Ponts ParisTech ( ENPC ) -Centre National de la Recherche Scientifique ( CNRS ) -Département des Géosciences - ENS Paris, École normale supérieure - Paris ( ENS Paris ) -École normale supérieure - Paris ( ENS Paris ), Institut Pierre-Simon-Laplace ( IPSL ), École normale supérieure - Paris ( ENS Paris ) -Université de Versailles Saint-Quentin-en-Yvelines ( UVSQ ) -Université Pierre et Marie Curie - Paris 6 ( UPMC ) -Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ) -Centre National d'Etudes Spatiales ( CNES ) -Institut national des sciences de l'Univers ( INSU - CNRS ) -Centre National de la Recherche Scientifique ( CNRS ), Groupe de spectrométrie moléculaire et atmosphérique - UMR 7331 ( GSMA ), Université de Reims Champagne-Ardenne ( URCA ) -Centre National de la Recherche Scientifique ( CNRS ), College of William and Mary [Williamsburg] ( WM ), Laboratoire Interdisciplinaire Carnot de Bourgogne [Dijon] ( LICB ), Université de Technologie de Belfort-Montbeliard ( UTBM ) -Université de Bourgogne ( UB ) -Centre National de la Recherche Scientifique ( CNRS ), California Institute of Technology, Pasadena, Univers, Transport, Interfaces, Nanostructures, Atmosphère et environnement, Molécules ( UTINAM ), Institut national des sciences de l'Univers ( INSU - CNRS ) -Centre National de la Recherche Scientifique ( CNRS ) -Université de Franche-Comté ( UFC ), Laboratoire Interdisciplinaire de Physique [Saint Martin d’Hères] ( LIPhy ), Université Joseph Fourier - Grenoble 1 ( UJF ) -Centre National de la Recherche Scientifique ( CNRS ), Institut des Sciences Moléculaires d'Orsay ( ISMO ), Université Paris-Sud - Paris 11 ( UP11 ) -Centre National de la Recherche Scientifique ( CNRS ), University College of London [London] ( UCL ), Université Catholique de Louvain ( UCL ), Physicochimie des Processus de Combustion et de l’Atmosphère - UMR 8522 ( PC2A ), Université de Lille-Centre National de la Recherche Scientifique ( CNRS ), Laboratoire inter-universitaire des systèmes atmosphèriques ( LISA ), Institut national des sciences de l'Univers ( INSU - CNRS ) -Université Paris Diderot - Paris 7 ( UPD7 ) -Université Paris-Est Créteil Val-de-Marne - Paris 12 ( UPEC UP12 ) -Centre National de la Recherche Scientifique ( CNRS ), University of Massachusetts at Lowell ( UMass Lowell ), University of Leicester, Center for International Climate and Environmental Research [Oslo] ( CICERO ), University of Science and Technology of China [Hefei] ( USTC ), De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies ( MONARIS ), Université Pierre et Marie Curie - Paris 6 ( UPMC ) -Centre National de la Recherche Scientifique ( CNRS ), University of Castilla-La Mancha ( UCLM ), Siberian Branch of the Russian Academy of Sciences ( SB RAS ), University of Colorado Boulder [Boulder], Tomsk Polytechnic University, Tomsk, Universität zu Köln, University of Oslo ( UiO ), Institut für Meteorologie und Klimaforschung ( IMK ), Karlsruher Institut für Technologie ( KIT ), Department of Physics and Astronomy [Lethbridge], University of Lethbridge, Environmental Research Institute, University College Cork, Service de Chimie Quantique et Photophysique, Université Libre de Bruxelles [Bruxelles] ( ULB ), Laboratoire de Météorologie Dynamique (UMR 8539) (LMD), Département des Géosciences - ENS Paris, École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Centre National de la Recherche Scientifique (CNRS)-École des Ponts ParisTech (ENPC)-École polytechnique (X)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Pierre et Marie Curie - Paris 6 (UPMC), Institut Pierre-Simon-Laplace (IPSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut national des sciences de l'Univers (INSU - CNRS)-École polytechnique (X)-Centre National d'Études Spatiales [Toulouse] (CNES)-Centre National de la Recherche Scientifique (CNRS), Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), College of William and Mary [Williamsburg] (WM), Laboratoire Interdisciplinaire Carnot de Bourgogne [Dijon] (LICB), Université de Bourgogne (UB)-Université de Technologie de Belfort-Montbeliard (UTBM)-Centre National de la Recherche Scientifique (CNRS), California Institute of Technology (CALTECH), Univers, Transport, Interfaces, Nanostructures, Atmosphère et environnement, Molécules (UMR 6213) (UTINAM), Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université de Franche-Comté (UFC), Université Bourgogne Franche-Comté [COMUE] (UBFC)-Université Bourgogne Franche-Comté [COMUE] (UBFC), Laboratoire Interdisciplinaire de Physique [Saint Martin d’Hères] (LIPhy), Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019]), Institut des Sciences Moléculaires d'Orsay (ISMO), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Sud - Paris 11 (UP11), University College of London [London] (UCL), Université Catholique de Louvain = Catholic University of Louvain (UCL), Physicochimie des Processus de Combustion et de l’Atmosphère - UMR 8522 (PC2A), Université de Lille-Centre National de la Recherche Scientifique (CNRS), Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA (UMR_7583)), Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris Diderot - Paris 7 (UPD7)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), University of Massachusetts [Lowell] (UMass Lowell), University of Massachusetts System (UMASS), Center for International Climate and Environmental Research [Oslo] (CICERO), University of Oslo (UiO), University of Science and Technology of China [Hefei] (USTC), De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies (MONARIS), Institut de Chimie du CNRS (INC)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Centre National de la Recherche Scientifique (CNRS), University of Castilla-La Mancha (UCLM), Siberian Branch of the Russian Academy of Sciences (SB RAS), University of Colorado [Boulder], Tomsk Polytechnic University [Russie] (UPT), Institute for Meteorology and Climate Research (IMK), Karlsruhe Institute of Technology (KIT), Environmental Research Institute [Cork] (ERI), University College Cork (UCC), Université libre de Bruxelles (ULB), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut national des sciences de l'Univers (INSU - CNRS)-École polytechnique (X)-École des Ponts ParisTech (ENPC)-Centre National de la Recherche Scientifique (CNRS)-Département des Géosciences - ENS Paris, École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL), Laboratoire Interdisciplinaire Carnot de Bourgogne (ICB), Université de Technologie de Belfort-Montbeliard (UTBM)-Université de Bourgogne (UB)-Université Bourgogne Franche-Comté [COMUE] (UBFC)-Centre National de la Recherche Scientifique (CNRS), Université Paris-Sud - Paris 11 (UP11)-Centre National de la Recherche Scientifique (CNRS), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Universidad de Castilla-La Mancha = University of Castilla-La Mancha (UCLM), Universität zu Köln = University of Cologne, École normale supérieure - Paris (ENS Paris)-École normale supérieure - Paris (ENS Paris), École normale supérieure - Paris (ENS Paris)-Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National d'Études Spatiales [Toulouse] (CNES)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS)-École polytechnique (X), Université de Technologie de Belfort-Montbeliard (UTBM)-Université de Bourgogne (UB)-Centre National de la Recherche Scientifique (CNRS), Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA), Université Catholique de Louvain (UCL), Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Université Pierre et Marie Curie - Paris 6 (UPMC), Institut für Meteorologie und Klimaforschung (IMK), Karlsruher Institut für Technologie (KIT), and Université Libre de Bruxelles [Bruxelles] (ULB)
Subjects: Empirical line list, Mu-M region, 010504 meteorology & atmospheric sciences, Earth and planetary radiative transfer, Physique atomique et moléculaire, computer.software_genre, Global warming potentials, 01 natural sciences, M transparency window, Line parameters, 0103 physical sciences, Chimie, Isotopologue, Physical and Theoretical Chemistry, Spectroscopy, 0105 earth and related environmental sciences, Aerosols, Complex refractive-indexes, [PHYS.PHYS.PHYS-AO-PH]Physics [physics]/Physics [physics]/Atmospheric and Oceanic Physics [physics.ao-ph], Molecular spectroscopic database, 010304 chemical physics, Database, Self-broadening coefficients, Enriched carbon-dioxide, Atomic and Molecular Physics, and Optics, [ PHYS.PHYS.PHYS-CHEM-PH ] Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Spectroscopie [électromagnétisme, optique, acoustique], Cross sections, Rotational-vibrational spectra, CW-Cavity ring, [ PHYS.PHYS.PHYS-AO-PH ] Physics [physics]/Physics [physics]/Atmospheric and Oceanic Physics [physics.ao-ph], 13. Climate action, Environmental science, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Absorption cross-sections, computer
Abstract: The GEISA database (Gestion et Etude des Informations Spectroscopiques Atmosphériques: Management and Study of Atmospheric Spectroscopic Information) has been developed and maintained by the ARA/ABC(t) group at LMD since 1974. GEISA is constantly evolving, taking into account the best available spectroscopic data. This paper presents the 2015 release of GEISA (GEISA-2015), which updates the last edition of 2011 and celebrates the 40th anniversary of the database. Significant updates and additions have been implemented in the three following independent databases of GEISA. The “line parameters database” contains 52 molecular species (118 isotopologues) and transitions in the spectral range from 10−6 to 35,877.031 cm−1, representing 5,067,351 entries, against 3,794,297 in GEISA-2011. Among the previously existing molecules, 20 molecular species have been updated. A new molecule (SO3) has been added. HDO, isotopologue of H2O, is now identified as an independent molecular species. Seven new isotopologues have been added to the GEISA-2015 database. The “cross section sub-database” has been enriched by the addition of 43 new molecular species in its infrared part, 4 molecules (ethane, propane, acetone, acetonitrile) are also updated; they represent 3% of the update. A new section is added, in the near-infrared spectral region, involving 7 molecular species: CH3CN, CH3I, CH3O2, H2CO, HO2, HONO, NH3. The “microphysical and optical properties of atmospheric aerosols sub-database” has been updated for the first time since 2003. It contains more than 40 species originating from NCAR and 20 from the ARIA archive of Oxford University. As for the previous versions, this new release of GEISA and associated management software facilities are implemented and freely accessible on the AERIS/ESPRI atmospheric chemistry data center website., SCOPUS: ar.j, info:eu-repo/semantics/published
Published: 2016

23. Measurements and modeling of cold 13CH4 spectra in the 3750-4700 cm-1 region

Author: Michael Rey, S.A. Tashkun, Linda R. Brown, Keeyoon Sung, Timothy J. Crawford, Andrei Nikitin, Vl.G. Tyuterev, M. A. H. Smith, and Arlan W. Mantz
Subjects: Physics, Radiation, 010504 meteorology & atmospheric sciences, спектроскопия, Transition dipole moment, Ab initio, 01 natural sciences, Atomic and Molecular Physics, and Optics, Spectral line, Standard deviation, Preliminary analysis, symbols.namesake, Dipole, Nuclear magnetic resonance, Observatory, дистанционное зондирование, 0103 physical sciences, symbols, Atomic physics, Hamiltonian (quantum mechanics), 010303 astronomy & astrophysics, Spectroscopy, метан, 0105 earth and related environmental sciences
Abstract: A new study of 13CH4 line intensities and positions was performed in the Octad region between 3750 and 4700 cm−1. Using 13C-enriched samples, spectra were recorded with both the McMath–Pierce FTS at Kitt Peak Observatory in Arizona and the Bruker IFS-125HR at JPL. Sample temperatures ranged between 80 and 296 K. Line positions and intensities of ~15,000 features were retrieved at different temperatures by non-linear least squares curve-fitting procedures. Intensities were used to estimate the lower state energies for 60% of the features in order to determine quantum assignments up to J=10. A preliminary analysis was performed using the effective Hamiltonian and the effective dipole transition moment expressed in terms of irreducible tensor operators adapted to spherical top molecules. Selected assignments were made up to J=10 for all 24 sub-vibrational states of the Octad; these were modeled for 4752 experimental line positions and 3301 selected line intensities fitted with RMS standard deviations of 0.004 cm−1 and 6.9%, respectively. Integrated intensities of the eight Octad bands are compared to ab initio variational calculations. A prediction of the 13CH4 is given, but further analysis to improve the calculation will be reported in the future.
Published: 2016

24. Analyses and modeling of the 12CH4 spectrum at 80K between 6539 and 6800cm−1

Author: Vl.G. Tyuterev, Didier Mondelain, Alain Campargue, Michael Rey, Samir Kassi, Andrei Nikitin, S.A. Tashkun, Laboratory of Theoretical Spectroscopy [Tomsk] (LTS), V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS)-Siberian Branch of the Russian Academy of Sciences (SB RAS), LAsers, Molécules et Environnement (LAME-LIPhy), Laboratoire Interdisciplinaire de Physique [Saint Martin d’Hères] (LIPhy), Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019]), Groupe de spectrométrie moléculaire et atmosphérique (GSMA), and Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS)
Subjects: 010504 meteorology & atmospheric sciences, спектроскопия, Ab initio, 01 natural sciences, Standard deviation, Cavity ring-down spectroscopy, symbols.namesake, 0103 physical sciences, титан, Spectroscopy, метан, ComputingMilieux_MISCELLANEOUS, 0105 earth and related environmental sciences, Physics, [PHYS.PHYS.PHYS-OPTICS]Physics [physics]/Physics [physics]/Optics [physics.optics], Radiation, 010304 chemical physics, Differential optical absorption spectroscopy, Rotational–vibrational spectroscopy, Atomic and Molecular Physics, and Optics, Dipole, Potential energy surface, symbols, колебательно-вращательные состояния, Atomic physics, Hamiltonian (quantum mechanics)
Abstract: Accurate rovibrational analysis of the lower part of the Icosad 12 CH 4 spectrum in the 6539–6800 cm −1 region is reported. The analysis uses the WKLMC experimental line list previously obtained in Grenoble by Cavity Ring Down Spectroscopy and Differential Absorption Spectroscopy at T =80 K. Based on an ab initio potential energy surface, the full Hamiltonian of methane nuclear motion was reduced to an effective Hamiltonian using high-order Contact Transformations method with a subsequent empirical optimization of parameters. About 2445 experimental line positions were fitted with RMS standard deviations of 0.005 cm −1 and 1644 line intensities were modeled using effective dipole moment with the RMS deviation of 11.5%. Twenty five vibrational energy levels of the lower part of the Icosad were determined.
Published: 2016

25. Ab initio variational predictions for understanding highly congested spectra: rovibrational assignment of 108 new methane sub-bands in the icosad range (6280–7800 cm-1)

Author: Alain Campargue, Andrei Nikitin, Vladimir G. Tyuterev, Didier Mondelain, Michael Rey, Samir Kassi, Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), LAsers, Molécules et Environnement (LAME-LIPhy), Laboratoire Interdisciplinaire de Physique [Saint Martin d’Hères] (LIPhy), and Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])
Subjects: Work (thermodynamics), [PHYS.PHYS.PHYS-OPTICS]Physics [physics]/Physics [physics]/Optics [physics.optics], дипольный момент, 010504 meteorology & atmospheric sciences, Chemistry, спектры молекул, Ab initio, General Physics and Astronomy, Rotational–vibrational spectroscopy, 7. Clean energy, 01 natural sciences, Potential energy, Spectral line, лазерные технологии, Moment (mathematics), Dipole, 0103 physical sciences, Molecule, Physical and Theoretical Chemistry, Atomic physics, 010303 astronomy & astrophysics, ComputingMilieux_MISCELLANEOUS, метан, 0105 earth and related environmental sciences
Abstract: A detailed study of methane spectra in the highly congested icosad range of 6280-7800 cm(-1) has been performed using global variational calculations derived from accurate ab initio potential energy and dipole moment surfaces. About 13,000 (12)CH4 lines of the WKLMC line lists recorded at 80 and 296 K using very sensitive laser techniques (DAS, CRDS) have been rovibrationally assigned from first principles predictions. Overall, a total of 7436 upper energy levels were determined. Among the 20 bands and the 134 sub-levels contained in the icosad system, 20 and 108 have been identified for the first time, respectively. The assigned transitions represent 98% of the sum of the experimental intensity at 80 K. This work demonstrates for the first time how accurate first principles global calculations allow assigning complicated spectra of a molecule with more than 4 atoms.
Published: 2016

26. The 13CH4 absorption spectrum in the Icosad range (66007692 cm1) at 80 K and 296 K: Empirical line lists and temperature dependence

Author: E.V. Karlovets, Y. Zbiri, Alain Campargue, Evgeniya Starikova, Vl.G. Tyuterev, S. Béguier, Michael Rey, Samir Kassi, Andrei Nikitin, Didier Mondelain, LAsers, Molécules et Environnement (LAME-LIPhy), Laboratoire Interdisciplinaire de Physique [Saint Martin d’Hères] (LIPhy), Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019]), Groupe de spectrométrie moléculaire et atmosphérique (GSMA), and Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS)
Subjects: [PHYS.PHYS.PHYS-OPTICS]Physics [physics]/Physics [physics]/Optics [physics.optics], Materials science, 010504 meteorology & atmospheric sciences, Absorption spectroscopy, Differential optical absorption spectroscopy, Natural abundance, Rotational–vibrational spectroscopy, Quantum number, 7. Clean energy, 01 natural sciences, Atomic and Molecular Physics, and Optics, Spectral line, спектры поглощения, HITRAN, 0103 physical sciences, Physical and Theoretical Chemistry, Atomic physics, Absorption (electromagnetic radiation), 010303 astronomy & astrophysics, ComputingMilieux_MISCELLANEOUS, Spectroscopy, метан, изотопы, 0105 earth and related environmental sciences
Abstract: The 13CH4 absorption spectrum has been recorded at 296 K and 80 K in the Icosad range between 6600 and 7700 cm−1. The achieved noise equivalent absorption of the spectra recorded by differential absorption spectroscopy (DAS) is about αmin ≈ 1.5 × 10−7 cm−1. Two empirical line lists were constructed including 17,792 and 24,139 lines at 80 K and 296 K, respectively. For comparison, the HITRAN database provides only 1040 13CH4 lines in the region determined from methane spectra with natural isotopic abundance. Empirical values of the lower state energy level, Eemp, were systematically derived from the intensity ratios of the lines measured at 80 K and 296 K. Overall 10,792 Eemp values were determined providing accurate temperature dependence for most of the 13CH4 absorption in the region (93% and 82% at 80 K and 296 K, respectively). The quality of the derived empirical values of the lower state rotational quantum number, Jemp, is illustrated by their clear propensity to be close to an integer. A good agreement is achieved between our small Jemp values, with previous accurate determinations obtained by applying the 2T method to jet and 80 K spectra. The line lists at 296 K and 80 K which are provided as Supplementary material will be used for future rovibrational assignments based on accurate variational calculations.
Published: 2016

27. Ab initio effective rotational Hamiltonians: A comparative study

Author: Vl.G. Tyuterev, Yann Bouret, Michael Rey, S.A. Tashkun, Andrei Nikitin, and Patrick Cassam-Chenaï
Subjects: Physics, 010304 chemical physics, Ab initio, Rotational transition, 010402 general chemistry, Condensed Matter Physics, 7. Clean energy, 01 natural sciences, Noncommutative geometry, Atomic and Molecular Physics, and Optics, 0104 chemical sciences, Distortion (mathematics), Quantum mechanics, 0103 physical sciences, Physical and Theoretical Chemistry, Perturbation theory, Rotational partition function, Ground state, Quantum
Abstract: Two independent methods to obtain ab initio effective rotational Hamiltonians have been implemented recently. The first one is based on a generalization of perturbation theory to noncommutative rings, the other one on contact transformation (CT) techniques. In principle, both methods are able to give rotational Hamiltonians including centrifugal distortion effects of arbitrary high orders. These methods are compared, for the first time, in this article with regard to calculations of the rotational levels of methane vibrational ground state. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012
Published: 2011

28. Isotopic and symmetry breaking effects on phosphine spectra under H → D substitutions fromab initiovariational calculations

Author: Michael Rey, Vladimir G. Tyuterev, Andrei Nikitin, and Dominika Viglaska
Subjects: Physics, 010304 chemical physics, Ab initio, General Physics and Astronomy, 01 natural sciences, Potential energy, Molecular physics, Spectral line, Dipole, Deuterium, 0103 physical sciences, Isotopologue, Symmetry breaking, Physical and Theoretical Chemistry, 010303 astronomy & astrophysics, Radiant intensity
Abstract: Variationally computed infrared spectra in the range [0-5000] cm−1 are reported for the deuterated PH2D and PHD2 molecules from accurate potential energy and dipole moment surfaces initially derived for the major isotopologue PH3(C3v). Energy level and line intensity calculations were performed by using a normal-mode model combined with isotopic and symmetry transformations for the H → D substitutions. Theoretical spectra were computed at 296 K up to Jmax = 30 and will be made available through the TheoReTS information system (http://theorets.univ-reims.fr, http://theorets.tsu.ru). For the very first time, ab initio intensity predictions of PH2D/PHD2 are in good qualitative agreement with the literature. This work will be useful for spectral intensity analysis for which accurate spectral intensity data are still missing.
Published: 2018

29. Publisher’s Note: 'Highly excited vibrational levels of methane up to 10 300 cm−1: Comparative study of variational methods' [J. Chem. Phys. 149, 124305 (2018)]

Author: Vladimir G. Tyuterev, Michael Rey, Alexander E. Protasevich, and Andrei Nikitin
Subjects: chemistry.chemical_compound, Materials science, chemistry, Excited state, 0103 physical sciences, General Physics and Astronomy, Physical and Theoretical Chemistry, Atomic physics, 010306 general physics, 01 natural sciences, Methane
Published: 2018

30. Titan's 3-micron spectral region from ISO high-resolution spectroscopy

Author: Bernard Schmitt, Alberto Salama, Athena Coustenis, Pierre Drossart, Bernhard Schulz, Thérèse Encrenaz, Emmanuel Lellouch, Vincent Boudon, Alberto Negrão, Andrei Nikitin, Pascal Rannou, Laboratoire d'études spatiales et d'instrumentation en astrophysique (LESIA), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire de Paris, Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS), Service d'aéronomie (SA), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Planétologie de Grenoble (LPG), Université Joseph Fourier - Grenoble 1 (UJF)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Physique de l'Université de Bourgogne (LPUB), Université de Bourgogne (UB)-Centre National de la Recherche Scientifique (CNRS), Laboratoire d'études spatiales et d'instrumentation en astrophysique ( LESIA ), Université Pierre et Marie Curie - Paris 6 ( UPMC ) -Institut national des sciences de l'Univers ( INSU - CNRS ) -Observatoire de Paris-Université Paris Diderot - Paris 7 ( UPD7 ) -Centre National de la Recherche Scientifique ( CNRS ), Service d'aéronomie ( SA ), Université de Versailles Saint-Quentin-en-Yvelines ( UVSQ ) -Université Pierre et Marie Curie - Paris 6 ( UPMC ) -Institut national des sciences de l'Univers ( INSU - CNRS ) -Centre National de la Recherche Scientifique ( CNRS ), Laboratoire de Planétologie de Grenoble ( LPG ), Université Joseph Fourier - Grenoble 1 ( UJF ) -Institut national des sciences de l'Univers ( INSU - CNRS ) -Centre National de la Recherche Scientifique ( CNRS ), Laboratoire de Physique de l'Université de Bourgogne ( LPUB ), and Université de Bourgogne ( UB ) -Centre National de la Recherche Scientifique ( CNRS )
Subjects: [PHYS.PHYS.PHYS-AO-PH]Physics [physics]/Physics [physics]/Atmospheric and Oceanic Physics [physics.ao-ph], Physics, Solar System, Haze, 010304 chemical physics, Infrared, Single-scattering albedo, Astronomy, Astronomy and Astrophysics, Tholin, 01 natural sciences, 7. Clean energy, symbols.namesake, [ PHYS.PHYS.PHYS-AO-PH ] Physics [physics]/Physics [physics]/Atmospheric and Oceanic Physics [physics.ao-ph], 13. Climate action, Space and Planetary Science, Planet, 0103 physical sciences, symbols, Mixing ratio, Titan (rocket family), 010303 astronomy & astrophysics
Abstract: The near-infrared spectrum of Titan, Saturn's largest moon and one of the Cassini/Huygens' space mission primary targets, covers the 0.8 to 5 micron region in which it shows several weak CH 4 absorption regions, and in particular one centered near 2.75 micron. Due to the interference of telluric absorption, only part of this window region (2.9–3.1 μm) has previously been observed from the ground [Noll, K.S., Geballe, T.R., Knacke, R., Pendleton, F., Yvonne, J., 1996. Icarus 124, 625–631; Griffith, C.A., Owen, T., Miller, G.A., Geballe, T., 1998. Nature 395, 575–578; Griffith, C.A., Owen, T., Geballe, T.R., Rayner, J., Rannou, P., 2003. Science 300, 628–630; Geballe, T.R., Kim, S.J., Noll, K.S., Griffith, C.A., 2003. Astrophys. J. 583, L39–L42]. We report here on the first spectroscopic observations of Titan covering the whole 2.4–4.9 μm region by two instruments on board the Infrared Space Observatory (ISO) in 1997. These observations show the 2.75-μm window in its complete extent for the first time. In this study we have also used a high-resolution Titan spectrum in the 2.9–3.6 μm region taken with the Keck [Geballe, T.R., Kim, S.J., Noll, K.S., Griffith, C.A., 2003. Astrophys. J. 583, L39–L42; Kim, S.J., Geballe, T.R., Noll, K.S., Courtin, R., 2005. Icarus 173, 522–532] to infer information on the atmospheric parameters (haze extinction, single scattering albedo, methane abundance, etc.) by fitting the methane bands with a detailed microphysical model of Titan's atmosphere (updated from Rannou, P., McKay, C.P., Lorenz, R.D., 2003. Planet. Space Sci. 51, 963–976). We have included in this study an updated version of a database for the CH 4 absorption coefficients [STDS, Wenger, Ch., Champion, J.-P., 1998. J. Quant. Spectrosc. Radiat. Transfer 59, 471–480. See also http://www.u-bourgogne.fr/LPUB/TSM/sTDS.html for latest updates; Boudon, V., Champion, J.-P., Gabard, T., Loete, M., Michelot, F., Pierre, G., Rotger, M., Wenger, Ch., Rey, M., 2004. J. Mol. Spectrosc. 228, 620–634]. For the atmosphere we find that (a) the haze extinction profile that best matches the data is one with higher (by 40%) extinction in the atmosphere with respect to Rannou et al. (2003) down to about 30 km where a complete cut-off occurs; (b) the methane mixing ratio at Titan's surface cannot exceed 3% on a disk-average basis, yielding a maximum CH 4 column abundance of 2.27 km-am in Titan's atmosphere. From the derived surface albedo spectrum in the 2.7–3.08 micron region, we bring some constraints on Titan's surface composition. The albedo in the center of the methane window varies from 0.01 to 0.08. These values, compared to others reported in the other methane windows, show a strong compatibility with the water ice spectrum in the near-infrared. Without confirming its existence from this work alone, our data then appear to be compatible with water ice. A variety of other ices, such as CO 2 , NH 3 , tholin material or hydrocarbon liquid cannot be excluded from our data, but an additional unidentified component with a signature around 2.74 micron is required to satisfy the data.
Published: 2006

31. Methane line parameters in HITRAN

Author: Robert R. Gamache, Jean-Paul Champion, Andrei Nikitin, C.P. Rinsland, Vladimir G. Tyuterev, Linda R. Brown, Adriana Predoi-Cross, L. Féjard, D. Chris Benner, A. S. Pine, G.Ch. Mellau, Michel Loete, Bruno Lavorel, Tony Gabard, V. M. Devi, Mary Ann H. Smith, Robert L. Sams, S.A. Tashkun, J.C. Hilico, O. Robert, Jet Propulsion Laboratory (JPL), NASA-California Institute of Technology (CALTECH), Department of Physics, College of William and Mary [Williamsburg] (WM), Laboratoire de Physique de l'Université de Bourgogne (LPUB), Université de Bourgogne (UB)-Centre National de la Recherche Scientifique (CNRS), Department of Environmental, Earth, and Atmospheric Sciences [Lowell], University of Massachusetts [Lowell] (UMass Lowell), University of Massachusetts System (UMASS)-University of Massachusetts System (UMASS), Physikalisch-Chemisches Institut, Justus-Liebig-Universität Gießen (JLU), Laboratory of Theoretical Spectroscopy [Tomsk] (LTS), V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS)-Siberian Branch of the Russian Academy of Sciences (SB RAS), Alpine Technologies, Department of Physics [Ottawa], University of Ottawa [Ottawa], Center for Atmospheric Sciences [Hampton] (CAS), Hampton University, Pacific Northwest National Laboratory (PNNL), Siberian Branch of the Russian Academy of Sciences (SB RAS), Lavorel, Bruno, Jet Propulsion Laboratory ( JPL ), NASA-California Institute of Technology ( CALTECH ), The College of William and Mary, Laboratoire de Physique de l'Université de Bourgogne ( LPUB ), Université de Bourgogne ( UB ) -Centre National de la Recherche Scientifique ( CNRS ), University of Massachusetts at Lowell ( UMass Lowell ), Justus-Liebig-Universität Gießen ( JLU ), Laboratory of Theoretical Spectroscopy [Tomsk] ( LTS ), V.E. Zuev Institute of Atmospheric Optics ( IAO ), Siberian Branch of the Russian Academy of Sciences ( SB RAS ) -Siberian Branch of the Russian Academy of Sciences ( SB RAS ), Université d'Ottawa, Center for Atmospheric Sciences [Hampton] ( CAS ), Pacific Northwest National Laboratory ( PNNL ), Laboratory of Spectroscopy, Institute of Atmospheric Optics, and Siberian Branch of the Russian Academy of Sciences ( SB RAS )
Subjects: [PHYS.PHYS.PHYS-OPTICS] Physics [physics]/Physics [physics]/Optics [physics.optics], Physics, [PHYS.PHYS.PHYS-OPTICS]Physics [physics]/Physics [physics]/Optics [physics.optics], [ PHYS.PHYS.PHYS-OPTICS ] Physics [physics]/Physics [physics]/Optics [physics.optics], Radiation, 010504 meteorology & atmospheric sciences, 01 natural sciences, Atomic and Molecular Physics, and Optics, Spectral line, Methane, Computational physics, chemistry.chemical_compound, chemistry, 0103 physical sciences, HITRAN, Atomic physics, 010303 astronomy & astrophysics, Spectroscopy, 0105 earth and related environmental sciences, Line (formation)
Abstract: Two editions of the methane line parameters (line positions, intensities and broadening coefficients) available from HITRAN in 2000 and 2001 are described. In both versions, the spectral interval covered was the same (from 0.01 to 6184.5 cm −1 ), but the database increased from 48,033 transitions in 2000 to 211,465 lines in 2001 because weaker transitions of 12 CH 4 and new bands of 13 CH 4 and CH3D were included. The newer list became available in 2001 in the “Update” section of HITRAN. The sources of information are described, and the prospects for future improvements are discussed.
Published: 2003

32. Nikitin et al, 'Methane high-temperature partition function from contact transformations and variational calculations', Journal of Quantitative Spectroscopy & Radiative Transfer Vol 167 (2015) pp. 53–63

Author: Vl.G. Tyuterev, B.M. Krishna, S.A. Tashkun, Andrei Nikitin, and Michael Rey
Subjects: Physics, Partition function (quantum field theory), Radiation, Outer planets, 010504 meteorology & atmospheric sciences, Thermodynamics, 01 natural sciences, Atomic and Molecular Physics, and Optics, Methane, chemistry.chemical_compound, chemistry, Radiative transfer, Physical chemistry, Spectroscopy, 0105 earth and related environmental sciences
Published: 2017

33. A new accurate ground-state potential energy surface of ethylene and predictions for rotational and vibrational energy levels

Author: Péter G. Szalay, Vladimir G. Tyuterev, Andrei Nikitin, Michael Rey, Thibault Delahaye, Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), Laboratory of Theoretical Spectroscopy [Tomsk] (LTS), V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS)-Siberian Branch of the Russian Academy of Sciences (SB RAS), Institute of Chemistry [Budapest], Faculty of Sciences [Budapest], Eötvös Loránd University (ELTE)-Eötvös Loránd University (ELTE), and CNRS
Subjects: rovibrational calculations, infrared spectra, General Physics and Astronomy, 010402 general chemistry, 01 natural sciences, 7. Clean energy, Ethylene, Ab initio quantum chemistry methods, 0103 physical sciences, Kinetic isotope effect, Physical and Theoretical Chemistry, Physics::Chemical Physics, Basis set, 010304 chemical physics, Chemistry, ab initio calculations, Rotational–vibrational spectroscopy, normal modes, Potential energy surface, Potential energy, Surface energy, 0104 chemical sciences, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Atomic physics, Ground state, variational calculations
Abstract: International audience; In this paper we report a new ground state potential energy surface for ethylene (ethene) C2H4 obtained from extended ab initio calculations. The coupled-cluster approach with the perturbative inclusion of the connected triple excitations CCSD(T) and correlation consistent polarized valence basis set cc-pVQZ was employed for computations of electronic ground state energies. The fit of the surface included 82 542 nuclear configurations using sixth order expansion in curvilinear symmetry-adapted coordinates involving 2236 parameters. A good convergence for variationally-computed vibrational levels of the C2H4 molecule was obtained with a RMS(Obs. − Calc.) deviation of 2.7 cm −1 for fundamental bands centers and 5.9 cm −1 for vibrational bands up to 7800 cm −1. Large scale vibrational and rotational calculations for 12C2H4 , 13C2H4 and 12C2D4 isotopologues were performed using this new surface. Energy levels for J = 20 up to 6000 cm −1 are in a good agreement with observations. This represents a considerable improvement with respect to available global predictions of vibrational levels of 13C2H4 and 12C2D4 and rovibrational levels of 12C2H4 .
Published: 2014

34. Accurate spectroscopic models for methane polyads derived from a potential energy surface using high-order contact transformations

Author: Michael Rey, Vladimir G. Tyuterev, Sergei A. Tashkun, Thibault Delahaye, Andrei Nikitin, Roman V. Kochanov, Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), Laboratory of Theoretical Spectroscopy [Tomsk] (LTS), V.E. Zuev Institute of Atmospheric Optics (IAO), and Siberian Branch of the Russian Academy of Sciences (SB RAS)-Siberian Branch of the Russian Academy of Sciences (SB RAS)
Subjects: [PHYS]Physics [physics], 010304 chemical physics, Chemistry, Transition dipole moment, Ab initio, Analytical chemistry, 01 natural sciences, Resonance (particle physics), Molecular physics, Spectral line, Dipole, Variational method, 0103 physical sciences, Potential energy surface, Physics::Chemical Physics, Physical and Theoretical Chemistry, 010306 general physics, ComputingMilieux_MISCELLANEOUS, Line (formation)
Abstract: A new spectroscopic model is developed for theoretical predictions of vibration-rotation line positions and line intensities of the methane molecule. Resonance coupling parameters of the effective polyad Hamiltionians were obtained via high-order contact transformations (CT) from ab initio potential energy surface. This allows converging vibrational and rotational levels to the accuracy of best variational calculations. Average discrepancy with centers of 100 reliably assigned experimental bands up to the triacontad range was 0.74 cm(-1) and 0.001 cm(-1) for GS rotational levels up to J = 17 in direct CT calculations without adjustable parameters. A subsequent "fine tuning" of the diagonal parameters allows achieving experimental accuracy for about 5600 Dyad and Pentad line positions, whereas all resonance coupling parameters were held fixed to ab initio values. Dipole transition moment parameters were determined from selected ab initio line strengths previously computed from a dipole moment surface by variational method. New polyad model allows generating a spectral line list for the Dyad and Pentad bands with the accuracy ~10(-3) cm(-1) for line positions combined with ab initio predictions for line intensities. The overall integrated intensity agreement with Hitran-2008 empirical database is of 4.4% for the Dyad and of 1.8% for the Pentad range.
Published: 2013

35. Titan's surface and atmosphere from Cassini/VIMS data with updated methane opacity

Author: Emmanuel Lellouch, Samir Kassi, Bruno Bézard, C. de Bergh, Pascal Rannou, Sebastien Rodriguez, Vincent Boudon, Vl.G. Tyuterev, Didier Mondelain, Thibaud Cours, S. Le Mouélic, Mathieu Hirtzig, Athena Coustenis, Andrei Nikitin, Alain Campargue, Pierre Drossart, Laboratoire d'études spatiales et d'instrumentation en astrophysique (LESIA), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire de Paris, Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS), LAsers, Molécules et Environnement (LAME-LIPhy), Laboratoire Interdisciplinaire de Physique [Saint Martin d’Hères] (LIPhy), Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF), Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF), Centre d'Etude de Saclay, Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Astrophysique Interprétation Modélisation (AIM (UMR_7158 / UMR_E_9005 / UM_112)), Centre National de la Recherche Scientifique (CNRS)-Institut national des sciences de l'Univers (INSU - CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris Diderot - Paris 7 (UPD7), Laboratoire de Planétologie et Géodynamique [UMR 6112] (LPG), Université d'Angers (UA)-Université de Nantes - UFR des Sciences et des Techniques (UN UFR ST), Université de Nantes (UN)-Université de Nantes (UN)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Université Paris Diderot - Paris 7 (UPD7)-Observatoire de Paris, PSL Research University (PSL)-PSL Research University (PSL)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Pierre et Marie Curie - Paris 6 (UPMC), LIPhy-LAME, Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)-Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)-Université Joseph Fourier - Grenoble 1 (UJF), Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)-Université Joseph Fourier - Grenoble 1 (UJF), Laboratoire de Planétologie et Géodynamique UMR6112 (LPG), Centre National de la Recherche Scientifique (CNRS)-Institut national des sciences de l'Univers (INSU - CNRS)-Université de Nantes - Faculté des Sciences et des Techniques, Université de Nantes (UN)-Université de Nantes (UN)-Université d'Angers (UA), Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Interdisciplinaire Carnot de Bourgogne (ICB), Université de Bourgogne (UB)-Centre National de la Recherche Scientifique (CNRS), Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS), Laboratory of Theoretical Spectroscopy [Tomsk] (LTS), V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS)-Siberian Branch of the Russian Academy of Sciences (SB RAS), Astrophysique Interprétation Modélisation (AIM (UMR7158 / UMR_E_9005 / UM_112)), and Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS)
Subjects: [PHYS.PHYS.PHYS-AO-PH]Physics [physics]/Physics [physics]/Atmospheric and Oceanic Physics [physics.ao-ph], [PHYS.PHYS.PHYS-OPTICS]Physics [physics]/Physics [physics]/Optics [physics.optics], Haze, 010504 meteorology & atmospheric sciences, Opacity, [SDU.ASTR]Sciences of the Universe [physics]/Astrophysics [astro-ph], Single-scattering albedo, Astronomy and Astrophysics, Tholin, Astrophysics, Atmospheric sciences, 01 natural sciences, Spectral line, Aerosol, symbols.namesake, 13. Climate action, Space and Planetary Science, 0103 physical sciences, symbols, Atmosphere of Titan, Titan (rocket family), 010303 astronomy & astrophysics, Geology, 0105 earth and related environmental sciences
Abstract: International audience; We present an analysis of Titan data acquired by the Cassini Visual and Infrared Mapping Spectrometer (VIMS), making use of recent improvements in methane spectroscopic parameters in the region 1.3-5.2 μm. We first analyzed VIMS spectra covering a 8 × 10-km2 area near the Huygens landing site in order to constrain the single scattering albedo (ω0) of the aerosols over all of the VIMS spectral range. Our aerosol model agrees with that derived from Huygens Probe Descent Imager/Spectral Radiometer (DISR) in situ measurements below 1.6 μm. At longer wavelengths, ω0 steadily decreases from 0.92 at 1.6 μm to about 0.70 at 2.5 μm and abruptly drops to about 0.50 near 2.6 μm, a spectral variation that differs from that of Khare et al.'s (Khare, B.N., Sagan, C., Arakawa, E.T., Suits, F., Callcott, T.A., Williams, M.W. [1984]. Icarus 60, 127-137) laboratory tholins. Our analysis shows that the far wings of the strong methane bands on both sides of the transparency windows provide a significant source of opacity in these windows, and that their unknown sub-Lorentzian behavior limits our ability to determine precisely the surface albedos. Below 1.6 μm, the retrieved surface albedos agree with those derived from Huygens/DISR. The VIMS spectrum at 2.0 μm indicates a surface albedo of 0.11 ± 0.01, larger than derived in previous studies, and inconsistent with the signature of water ice. A series of VIMS data taken from 2004 to 2010 between 40°S and 40°N were then analyzed to monitor the latitudinal and temporal evolution of the atmospheric aerosol content. In the 2004-2008 period, the haze extinction is larger at Northern mid-latitudes by ˜20% with respect to the Huygens site, whereas Southern mid-latitudes are depleted by ˜15-20%. In 2009-2010, a progressive decline of the haze content in the Northern hemisphere is observed but no reversal of the North-to-South asymmetry is seen till mid-2010. Finally, data from five regions in Tui Regio and Fensal that show markedly different spectral behaviors and morphologies were analyzed to investigate the wavelength dependence of their surface albedo. The difference between bright and dark regions can be explained by different contents of small-sized tholins at the surface, brighter regions being more tholin-rich than dark regions, including the Huygens landing site. On the other hand, the albedo spectrum of the so-called blue regions, either dark or bright, can be explained by an excess of water ice particles, compared with the Huygens landing site. The spectrum of a 5-μm bright region in Tui Regio indicates a large excess of small-sized tholins relative to the Huygens site, but does not point to any particular surface composition.
Published: 2013

36. Corrigendum to 'Titan's surface and atmosphere from Cassini/VIMS data with updated methane opacity' [Icarus 226 (2013) 470-486]

Author: Alain Campargue, C. de Bergh, Pascal Rannou, Sebastien Rodriguez, Pierre Drossart, Bruno Bézard, Vincent Boudon, S. Le Mouélic, Thibaud Cours, Mathieu Hirtzig, Emmanuel Lellouch, Vl.G. Tyuterev, Didier Mondelain, Andrei Nikitin, Samir Kassi, Athena Coustenis, Laboratoire d'études spatiales et d'instrumentation en astrophysique (LESIA), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire de Paris, Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS), LAsers, Molécules et Environnement (LAME-LIPhy), Laboratoire Interdisciplinaire de Physique [Saint Martin d’Hères] (LIPhy), Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF), Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), Centre d'Etude de Saclay, Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Astrophysique Interprétation Modélisation (AIM (UMR_7158 / UMR_E_9005 / UM_112)), Centre National de la Recherche Scientifique (CNRS)-Institut national des sciences de l'Univers (INSU - CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris Diderot - Paris 7 (UPD7), Laboratoire de Planétologie et Géodynamique [UMR 6112] (LPG), Université d'Angers (UA)-Université de Nantes - UFR des Sciences et des Techniques (UN UFR ST), Université de Nantes (UN)-Université de Nantes (UN)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS), Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS), Astrophysique Interprétation Modélisation (AIM (UMR7158 / UMR_E_9005 / UM_112)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Université Paris Diderot - Paris 7 (UPD7)-Observatoire de Paris, PSL Research University (PSL)-PSL Research University (PSL)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Pierre et Marie Curie - Paris 6 (UPMC), LIPhy-LAME, Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)-Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)-Université Joseph Fourier - Grenoble 1 (UJF), Laboratoire de Planétologie et Géodynamique UMR6112 (LPG), Centre National de la Recherche Scientifique (CNRS)-Institut national des sciences de l'Univers (INSU - CNRS)-Université de Nantes - Faculté des Sciences et des Techniques, and Université de Nantes (UN)-Université de Nantes (UN)-Université d'Angers (UA)
Subjects: Physics, ICARUS, [PHYS.PHYS.PHYS-OPTICS]Physics [physics]/Physics [physics]/Optics [physics.optics], 010504 meteorology & atmospheric sciences, Opacity, Astronomy, Astronomy and Astrophysics, 01 natural sciences, Methane, Astrobiology, symbols.namesake, chemistry.chemical_compound, chemistry, 13. Climate action, Space and Planetary Science, 0103 physical sciences, symbols, Titan (rocket family), 010303 astronomy & astrophysics, ComputingMilieux_MISCELLANEOUS, 0105 earth and related environmental sciences
Abstract: 0019-1035/$ see front matter 2013 Elsevier Inc. All rights reserved. http://dx.doi.org/10.1016/j.icarus.2013.07.015 DOI of original article: http://dx.doi.org/10.1016/j.icarus.2013.05.033 ⇑ Corresponding author. Address: LESIA, Observatoire de Paris, Section de Meudon, 92195 Meudon Cedex, France. Fax: +33 145072806. E-mail address: bruno.bezard@obspm.fr (B. Bezard). 1 Present address: Foundation ‘‘La main a la pâte’’, Montrouge, France. M. Hirtzig , B. Bezard a,⇑, E. Lellouch , A. Coustenis , C. de Bergh , P. Drossart , A. Campargue , V. Boudon , V. Tyuterev , P. Rannou , T. Cours , S. Kassi , A. Nikitin , D. Mondelain , S. Rodriguez , S. Le Mouelic g
Published: 2013

37. Methane line parameters in the HITRAN2012 database

Author: Laurence S. Rothman, O.M. Lyulin, L. Wang, Hiroyuki Sasada, Ch. Wenger, Tony Gabard, James J. O'Brien, Michael Rey, Alain Campargue, Samir Kassi, Keeyoon Sung, Iouli E. Gordon, Arlan W. Mantz, L. Régalia, Ludovic Daumont, Vincent Boudon, Linda R. Brown, Tucker Carrington, Sigurd Bauerecker, O. Leshchishina, Sieghard Albert, Athena Coustenis, Andrei Nikitin, D. C. Benner, V. M. Devi, X. Thomas, Mary Ann H. Smith, Xiao-Gang Wang, P. T. Spickler, Vl.G. Tyuterev, Didier Mondelain, Martin Quack, Hans-Martin Niederer, Jet Propulsion Laboratory (JPL), NASA-California Institute of Technology (CALTECH), Department of Physics, The College of William and Mary, College of William and Mary [Williamsburg] (WM), Laboratoire Interdisciplinaire Carnot de Bourgogne (LICB), Université de Bourgogne (UB)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Interdisciplinaire de Physique [Saint Martin d’Hères] (LIPhy), Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS), Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), Laboratorium für Physikalische Chemie (ETH-LPC), Eidgenössische Technische Hochschule - Swiss Federal Institute of Technology [Zürich] (ETH Zürich), Department of Chemistry and Biochemistry, University of Missouri, University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, Harvard-Smithsonian Center for Astrophysics (CfA), Harvard University [Cambridge]-Smithsonian Institution, Department of Physics, Faculty of Science and Technology, Keio University, Laboratoire d'études spatiales et d'instrumentation en astrophysique (LESIA), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire de Paris, Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS), LRC Science Directorate, NASA Langley Research Center [Hampton] (LaRC), Chemistry Department, Queen's University, Queen's University [Kingston, Canada], Department of Physics, Astronomy and Geophysics [New London], Connecticut College, Department of Physics, Bridgewater College, Bridgewater College, Jet Propulsion Laboratory ( JPL ), NASA-California Institute of Technology ( CALTECH ), Laboratoire de Spectronomie Moléculaire ( SMIL ), Université de Bourgogne ( UB ), LIPhy-LAME, Laboratoire Interdisciplinaire de Physique [Saint Martin d’Hères] ( LIPhy ), Université Joseph Fourier - Grenoble 1 ( UJF ) -Centre National de la Recherche Scientifique ( CNRS ) -Université Joseph Fourier - Grenoble 1 ( UJF ) -Centre National de la Recherche Scientifique ( CNRS ), Center for Condensed Matter Sciences Taipei, National Taiwan University [Taiwan] ( NTU ), Groupe de spectrométrie moléculaire et atmosphérique - UMR 7331 ( GSMA ), Université de Reims Champagne-Ardenne ( URCA ) -Centre National de la Recherche Scientifique ( CNRS ), Laboratorium für Physikalische Chemie ( ETH-LPC ), Eidgenössische Technische Hochschule [Zürich] ( ETH Zürich ), Mesoscale Air-Sea Interaction Group, Florida State University [Tallahassee] ( FSU ), Atomic and Molecular Physics Division ( AMPD ), Harvard-Smithsonian Center for Astrophysics, Laboratoire de Spectronomie Moléculaire (SMIL), Université de Bourgogne (UB), LAsers, Molécules et Environnement (LAME-LIPhy), Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS), National Taiwan University [Taiwan] (NTU), Florida State University [Tallahassee] (FSU), Atomic and Molecular Physics Division [Cambridge] (AMP), Harvard University [Cambridge]-Smithsonian Institution-Harvard University [Cambridge]-Smithsonian Institution, Laboratoire Interdisciplinaire Carnot de Bourgogne (ICB), Harvard University-Smithsonian Institution, California Institute of Technology ( CALTECH ) -NASA, The College of William and Mary, Laboratoire Interdisciplinaire Carnot de Bourgogne ( LICB ), Université de Bourgogne ( UB ) -Centre National de la Recherche Scientifique ( CNRS ), Université Joseph Fourier - Grenoble 1 ( UJF ) -Centre National de la Recherche Scientifique ( CNRS ), UNIVERSITY OF MISSOURI, Harvard-Smithsonian Center for Astrophysics ( CfA ), Keio University, Laboratoire d'études spatiales et d'instrumentation en astrophysique ( LESIA ), Université Pierre et Marie Curie - Paris 6 ( UPMC ) -Institut national des sciences de l'Univers ( INSU - CNRS ) -Observatoire de Paris-Université Paris Diderot - Paris 7 ( UPD7 ) -Centre National de la Recherche Scientifique ( CNRS ), NASA Langley Research Center [Hampton] ( LaRC ), Queen's University [Kingston], and Department of Physics, Astronomy and Geophysics, Connecticut College
Subjects: Materials science, 010504 meteorology & atmospheric sciences, Planets, computer.software_genre, 01 natural sciences, Spectral line, Methane, Cavity ring-down spectroscopy, 010309 optics, chemistry.chemical_compound, Line parameters, 0103 physical sciences, Isotopologue, Spectroscopy, 0105 earth and related environmental sciences, Line (formation), [PHYS.PHYS.PHYS-OPTICS]Physics [physics]/Physics [physics]/Optics [physics.optics], [ PHYS.PHYS.PHYS-OPTICS ] Physics [physics]/Physics [physics]/Optics [physics.optics], Radiation, Database, Differential optical absorption spectroscopy, Exoplanets, Remote sensing, Atomic and Molecular Physics, and Optics, chemistry, HITRAN database, Atomic physics, Ground state, computer, Microwave
Abstract: International audience; The compilation of methane molecular line parameters was updated to include new global analyses and measurements for 12CH4, 13CH4 and 12CH3D. Over 70% of the methane parameters in HITRAN2008 were replaced; existing parameters retained were the microwave lines and the Dyad of 13CH4 near 7 μm and ν6 of 13CH3D near 8.7 μm, 12CH3D (7-4076 cm-1), hot bands of 12CH4 (1887-3370 cm-1) and normal sample CH4 (4800-5550 cm-1 and 8000-9200 cm-1). With a minimum intensity at 296 K in units of cm-1/(molecule cm-2) set to 10-37 for the far-IR and 10-29 for the mid- and near-IR, the methane database increased from 290,091 lines in HITRAN2008 to 468,013 lines, and three-fourths of these involved the main isotopologue. For 12CH4 and 13CH4, bands from the ground state were revised up to 4800 cm-1. For the first time, 13CH4 and 12CH3D line parameters near 2.3 μm were included. Above 5550 cm-1, the new compilation was based on empirical measurements. Prior laboratory results were replaced with extensive new measurements using FTIR (5550-5852 cm-1), differential absorption spectroscopy (DAS) and Cavity Ring Down Spectroscopy (CRDS) (5852-7912 cm-1). Ground state J values for nearly half of the measured lines in this range were obtained, either by confirming quantum assignments of analyses or by using spectra at 80 and 296 K. Finally, over 11,000 measured positions, intensities and empirical lower state energies (obtained using cold CH4) were also added for the first time between 10,923 and 11,502 cm-1. Available pressure broadening measurements from HITRAN2008 were transferred into the new compilation, but 99% of the lines were given crudely-estimated coefficients. New measured intensities and broadening coefficients were included for far-IR transitions, and high accuracy line positions were inserted for the stronger P, Q and R branch transitions of v3 at 3.3 μm and 2v3 at 1.66 μm.
Published: 2013
Full Text: View/download PDF

38. Refinements of the WKMC empirical line lists (5852-7919 cm-1) for methane between 80 K and 296 K

Author: Alain Campargue, L. Wang, O. Leshchishina, Samir Kassi, Didier Mondelain, Andrei Nikitin, LAsers, Molécules et Environnement (LAME-LIPhy), Laboratoire Interdisciplinaire de Physique [Saint Martin d’Hères] (LIPhy), Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF), Center for Condensed Matter Sciences Taipei, and National Taiwan University [Taiwan] (NTU)
Subjects: Physics, [PHYS.PHYS.PHYS-OPTICS]Physics [physics]/Physics [physics]/Optics [physics.optics], Radiation, 010304 chemical physics, Meteorology, Differential optical absorption spectroscopy, Uranus, Extrapolation, Atmospheric temperature range, 7. Clean energy, 01 natural sciences, Atomic and Molecular Physics, and Optics, Spectral line, Methane, Computational physics, chemistry.chemical_compound, chemistry, 13. Climate action, 0103 physical sciences, HITRAN, Spectroscopy, 010303 astronomy & astrophysics
Abstract: International audience; During the last 4 years, empirical line lists for methane at room temperature and at 80 K were constructed from spectra recorded by (i) differential absorption spectroscopy (DAS) in the high energy part of the tetradecad (5852-6195 cm-1) and in the icosad (6717-7589 cm-1) and (ii) high sensitivity CW-Cavity Ring Down Spectroscopy (CRDS) in the 1.58 μm and 1.28 μm transparency windows (6165-6750 cm-1 and 7541-7919 cm-1, respectively). We have recently constructed the global line lists for methane in "natural" isotopic abundance, covering the spectral region from 5854 to 7919 cm-1 (Campargue A, Wang L, Kassi S, Mondelain D, Bézard B, Lellouch E, et al., An empirical line list for methane in the 1.26-1.71 μm region for planetary investigations (T=80-300 K). Application to Titan, Icarus 219 (2012) 110-128). These WKMC (Wang, Kassi, Mondelain, Campargue) empirical lists include about 43,000 and 46,420 lines at 80±3 K and 296±3 K, respectively. The "two temperature method" provided lower state energy values, Eemp, for about 24,000 transitions allowing us to account satisfactorily for the temperature dependence of the methane absorption over the considered region. The obtained lists have been already successfully applied in a large range of temperature conditions existing on Titan, Uranus, Pluto, Saturn and Jupiter.In the present contribution, we provide some improvements to our lists by using literature data to extend the set of lower state energy values and by correcting the distortion of the high Eemp values (J>10) due to the temperature gradient existing in the cryogenic cell used for the recordings. The proposed refinements are found to have an overall limited impact but they may be significant in some spectral intervals below 6500 cm-1.The new version of our lists at 80 K and 296 K is provided as Supplementary Material: the WKMC@80K+ and WKMC@296K lists are adapted for planetary and atmospheric applications, respectively. The WKMC@80K+ list is made applicable over a wider range of temperatures and shows satisfactory extrapolation capabilities up to room temperature. It was obtained by transferring to the 80 K list the 27,580 single lines present only in the 296 K list, with corresponding lower state energy values chosen to make them below the detectivity limit at 80 K.In the discussion, the different line lists and databases available for methane in the near infrared are compared and some suggestions are given.
Published: 2012

39. Applications of a new set of methane line parameters to the modeling of Titan's spectrum in the 1.58 μm window

Author: E. Lellouch, M. Hirtzig, Samir Kassi, L. Wang, Vincent Boudon, Andrei Nikitin, Pierre Drossart, Bruno Bézard, Catherine de Bergh, Pascal Rannou, Vladimir G. Tyuterev, Régis Courtin, Athena Coustenis, Alain Campargue, Laboratoire d'études spatiales et d'instrumentation en astrophysique (LESIA), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire de Paris, Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS), Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), LAsers, Molécules et Environnement (LAME-LIPhy), Laboratoire Interdisciplinaire de Physique [Saint Martin d’Hères] (LIPhy), Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF), Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF), Laboratoire Interdisciplinaire Carnot de Bourgogne (LICB), Université de Bourgogne (UB)-Centre National de la Recherche Scientifique (CNRS), Laboratory of Theoretical Spectroscopy [Tomsk] (LTS), V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS)-Siberian Branch of the Russian Academy of Sciences (SB RAS), Laboratoire d'études spatiales et d'instrumentation en astrophysique ( LESIA ), Université Pierre et Marie Curie - Paris 6 ( UPMC ) -Institut national des sciences de l'Univers ( INSU - CNRS ) -Observatoire de Paris-Université Paris Diderot - Paris 7 ( UPD7 ) -Centre National de la Recherche Scientifique ( CNRS ), Laboratoire de Météorologie Dynamique (UMR 8539) ( LMD ), Université Pierre et Marie Curie - Paris 6 ( UPMC ) -Institut national des sciences de l'Univers ( INSU - CNRS ) -École polytechnique ( X ) -École des Ponts ParisTech ( ENPC ) -Centre National de la Recherche Scientifique ( CNRS ) -Département des Géosciences - ENS Paris, École normale supérieure - Paris ( ENS Paris ) -École normale supérieure - Paris ( ENS Paris ), Groupe de spectrométrie moléculaire et atmosphérique - UMR 7331 ( GSMA ), Université de Reims Champagne-Ardenne ( URCA ) -Centre National de la Recherche Scientifique ( CNRS ), Laboratoire de Spectrométrie Physique ( LSP ), Université Joseph Fourier - Grenoble 1 ( UJF ) -Centre National de la Recherche Scientifique ( CNRS ), Laboratoire Interdisciplinaire Carnot de Bourgogne ( LICB ), Université de Bourgogne ( UB ) -Centre National de la Recherche Scientifique ( CNRS ), Laboratory of Theoretical Spectroscopy [Tomsk] ( LTS ), V.E. Zuev Institute of Atmospheric Optics ( IAO ), Siberian Branch of the Russian Academy of Sciences ( SB RAS ) -Siberian Branch of the Russian Academy of Sciences ( SB RAS ), LIPhy-LAME, Laboratoire Interdisciplinaire de Physique [Saint Martin d’Hères] ( LIPhy ), Université Joseph Fourier - Grenoble 1 ( UJF ) -Centre National de la Recherche Scientifique ( CNRS ) -Université Joseph Fourier - Grenoble 1 ( UJF ) -Centre National de la Recherche Scientifique ( CNRS ), Laboratoire de Météorologie Dynamique (UMR 8539) (LMD), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut national des sciences de l'Univers (INSU - CNRS)-École polytechnique (X)-École des Ponts ParisTech (ENPC)-Centre National de la Recherche Scientifique (CNRS)-Département des Géosciences - ENS Paris, École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL), Laboratoire de Spectrométrie Physique (LSP), Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS), Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS), and Laboratoire Interdisciplinaire Carnot de Bourgogne (ICB)
Subjects: 010504 meteorology & atmospheric sciences, Infrared, CASSINI VIMS, HUYGENS PROBE, MONODEUTERATED METHANE, Atmospheric sciences, 01 natural sciences, 7. Clean energy, Methane, Spectral line, Troposphere, chemistry.chemical_compound, symbols.namesake, 0103 physical sciences, Spectral resolution, Spectroscopy, 010303 astronomy & astrophysics, CLOUD STRUCTURE, 0105 earth and related environmental sciences, Physics, [PHYS.PHYS.PHYS-AO-PH]Physics [physics]/Physics [physics]/Atmospheric and Oceanic Physics [physics.ao-ph], [PHYS.PHYS.PHYS-OPTICS]Physics [physics]/Physics [physics]/Optics [physics.optics], [ PHYS.PHYS.PHYS-OPTICS ] Physics [physics]/Physics [physics]/Optics [physics.optics], Astronomy and Astrophysics, 9500 CM(-1), SPECTROSCOPIC DATABASE, M TRANSPARENCY WINDOW, Computational physics, Aerosol, chemistry, [ PHYS.PHYS.PHYS-AO-PH ] Physics [physics]/Physics [physics]/Atmospheric and Oceanic Physics [physics.ao-ph], TEMPERATURE-DEPENDENCE, 13. Climate action, Space and Planetary Science, symbols, SHIFT COEFFICIENTS, OUTER SOLAR-SYSTEM, Titan (rocket family)
Abstract: International audience; In this paper we apply a recently released set of methane line parameters (Wang et al., 2011) to the modeling of Titan spectra in the 1.58 mu m window at both low and high spectral resolution. We first compare the methane absorption based on this new set of methane data to that calculated from the methane absorption coefficients derived in situ from DISR/Huygens (Tomasko et al., 2008a; Karkoschka and Tomasko, 2010) and from the band models of Irwin et al. (2006) and Karkoschka and Tomasko (2010). The Irwin et al. (2006) band model clearly underestimates the absorption in the window at temperature-pressure conditions representative of Titan's troposphere, while the Karkoschka and Tomasko (2010) band model gives an acceptable agreement in the whole window, overestimating the absorption by about 15% in the range 6300-6500 cm(-1). We also find that the transmittance of Titan's atmosphere is in excellent agreement with that calculated from the Tomasko et al. (2008a) coefficients after reducing them by about 7%. Synthetic spectra computed with spectral resolutions of 1.2 cm(-1) (R similar to 5400) and 0.35 cm(-1) (R similar to 18000) are then compared with two high-resolution Earth-based measurements of Titan's albedo obtained in 1982 and 1993 (with KPNO/FTS and IRTF/CSHELL). The new set of methane line parameters leads to an excellent match of all the CH3D and CH4 absorption features in these spectra, and permits us to derive a ratio of CH3D/CH4=(4.5 +/- 1.0) x 10(-4) - hence a D/H ratio in methane for Titan of (1.13 +/- 0.25) x 10(-4) - and a CO mole fraction of 40 +/- 10 ppm (from the KPNO/FTS dataset) and 51 +/- 7 ppm (from the IRTF/CSHELL dataset). We also infer constraints on the far-wing lineshape of methane lines of the 2v(3) band. We finally present two other examples of models of Titan's spectrum using the new line parameters, one potentially useful for future higher-resolution (R=40,000) observations, another one applicable to the ongoing low-resolution (R similar to 100) observations by Cassini VIMS. We show that the aerosol model of Tomasko et al. (2008b) produces too much intensity at low phase angle compared to a VIMS spectrum recorded near the Huygens site and we propose a slightly revised model that reproduces this observation.
Published: 2012

40. Extension of the MIRS computer package for the modeling of molecular spectra : from effective to full ab initio ro-vibrational hamiltonians in irreducible tensor form

Author: Michael Rey, Jean-Paul Champion, Andrei Nikitin, Vladimir G. Tyuterev, Laboratory of Theoretical Spectroscopy [Tomsk] ( LTS ), V.E. Zuev Institute of Atmospheric Optics ( IAO ), Siberian Branch of the Russian Academy of Sciences ( SB RAS ) -Siberian Branch of the Russian Academy of Sciences ( SB RAS ), Groupe de spectrométrie moléculaire et atmosphérique - UMR 7331 ( GSMA ), Université de Reims Champagne-Ardenne ( URCA ) -Centre National de la Recherche Scientifique ( CNRS ), Laboratoire Interdisciplinaire Carnot de Bourgogne ( LICB ), Université de Bourgogne ( UB ) -Centre National de la Recherche Scientifique ( CNRS ), ANR-08-BLAN-2-321467,ANR-08-BLAN,CH4@Titan ( 2008 ), European Project : 239108,EC:FP7:INFRA,FP7-INFRASTRUCTURES-2008-2,VAMDC ( 2009 ), Laboratory of Theoretical Spectroscopy [Tomsk] (LTS), V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS)-Siberian Branch of the Russian Academy of Sciences (SB RAS), Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Interdisciplinaire Carnot de Bourgogne (LICB), Université de Bourgogne (UB)-Centre National de la Recherche Scientifique (CNRS), ANR-08-BLAN-0254,CH4@Titan,In-depth study of the methane absorption in Titan's atmosphere from calculations and experiments(2008), European Project: 239108,EC:FP7:INFRA,FP7-INFRASTRUCTURES-2008-2,VAMDC(2009), and Laboratoire Interdisciplinaire Carnot de Bourgogne (ICB)
Subjects: Extrapolation, Ab initio, FOS: Physical sciences, 02 engineering and technology, Point group, 01 natural sciences, high-resolution infrared spectroscopy, Theoretical physics, Ab initio quantum chemistry methods, Physics - Chemical Physics, Quantum mechanics, 0103 physical sciences, Molecular symmetry, polyads, Spectroscopy, computational spectroscopy, Chemical Physics (physics.chem-ph), Physics, [PHYS.PHYS.PHYS-AO-PH]Physics [physics]/Physics [physics]/Atmospheric and Oceanic Physics [physics.ao-ph], Radiation, 010304 chemical physics, ab initio calculations, effective hamiltonians, Rotational–vibrational spectroscopy, 021001 nanoscience & nanotechnology, Atomic and Molecular Physics, and Optics, molecular symmetry, Physics - Atmospheric and Oceanic Physics, vibration-rotation spectroscopy, [ PHYS.PHYS.PHYS-AO-PH ] Physics [physics]/Physics [physics]/Atmospheric and Oceanic Physics [physics.ao-ph], Atmospheric and Oceanic Physics (physics.ao-ph), Curve fitting, irreducible tensors, 0210 nano-technology, Group theory
Abstract: The MIRS software for the modeling of ro-vibrational spectra of polyatomic molecules was considerably extended and improved. The original version (Nikitin, et al. JQSRT, 2003, pp. 239--249) was especially designed for separate or simultaneous treatments of complex band systems of polyatomic molecules. It was set up in the frame of effective polyad models by using algorithms based on advanced group theory algebra to take full account of symmetry properties. It has been successfully used for predictions and data fitting (positions and intensities) of numerous spectra of symmetric and spherical top molecules within the vibration extrapolation scheme. The new version offers more advanced possibilities for spectra calculations and modeling by getting rid of several previous limitations particularly for the size of polyads and the number of tensors involved. It allows dealing with overlapping polyads and includes more efficient and faster algorithms for the calculation of coefficients related to molecular symmetry properties (6C, 9C and 12C symbols for C_{3v}, T_{d}, and O_{h} point groups) and for better convergence of least-square-fit iterations as well. The new version is not limited to polyad effective models. It also allows direct predictions using full ab initio ro-vibrational normal mode hamiltonians converted into the irreducible tensor form. Illustrative examples on CH_{3} D, CH_{4}, CH_{3} Cl, CH_{3} F and PH_{3} are reported reflecting the present status of data available. It is written in C++ for standard PC computer operating under Windows. The full package including on-line documentation and recent data are freely available at [http://www.iao.ru/mirs/mirs.htm] or [http://xeon.univ-reims.fr/Mirs/||http://xeon.univ-reims.fr/Mirs/] or [http://icb.u-bourgogne.fr/OMR/SMA/SHTDS/MIRS.html]., Journal of Quantitative Spectroscopy and Radiative Transfer (2012) xxx-xxx
Published: 2012

41. The 2009 Edition of the GEISA Spectroscopic Database

Author: Andrei Nikitin, A. Barbe, Douglas T. Petkie, N. A. Scott, J.-Y. Mandin, A. Chedin, Adriana Predoi-Cross, Sophie Fally, Semen Mikhailenko, André Fayt, Bruno Bézard, Arthur G. Maki, Antoine Jolly, Mary Ann H. Smith, Linda R. Brown, Keeyoon Sung, N. Poulet-Crovisier, C. Crevoisier, O.M. Lyulin, C. Boone, G. J. Harris, V. Capelle, Nina N. Lavrentieva, Nelly Lacome, John Remedios, V. Dana, Robert A. Toth, Jean-Marie Flaud, Michel Herman, Armin Kleinböhl, Li-Hong Xu, Vincent Boudon, Charles E. Miller, J. Vander Auwera, L. H. Coudert, Isabelle Kleiner, D. Jacquemart, Agnes Perrin, C. Boutammine, R. Armante, F. Kwabia-Tchana, S.A. Tashkun, Nasser Moazzen-Ahmadi, T.P. Mishina, Ann Carine Vandaele, Jonathan Tennyson, Aaron Goldman, V.I. Perevalov, Athena Coustenis, Holger S. P. Müller, Curtis P. Rinsland, Yves Bénilan, Johannes Orphal, V. M. Devi, N. Jacquinet-Husson, Alain Campargue, L. Crepeau, D. Chris Benner, Maud Rotger, Laboratoire de Météorologie Dynamique (UMR 8539) ( LMD ), Université Pierre et Marie Curie - Paris 6 ( UPMC ) -Institut national des sciences de l'Univers ( INSU - CNRS ) -École polytechnique ( X ) -École des Ponts ParisTech ( ENPC ) -Centre National de la Recherche Scientifique ( CNRS ) -Département des Géosciences - ENS Paris, École normale supérieure - Paris ( ENS Paris ) -École normale supérieure - Paris ( ENS Paris ), Institut Pierre-Simon-Laplace ( IPSL ), École normale supérieure - Paris ( ENS Paris ) -Université de Versailles Saint-Quentin-en-Yvelines ( UVSQ ) -Université Pierre et Marie Curie - Paris 6 ( UPMC ) -Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ) -Centre National d'Etudes Spatiales ( CNES ) -Institut national des sciences de l'Univers ( INSU - CNRS ) -Centre National de la Recherche Scientifique ( CNRS ), Laboratoire de Spectrométrie Physique ( LSP ), Université Joseph Fourier - Grenoble 1 ( UJF ) -Centre National de la Recherche Scientifique ( CNRS ), Laboratoire inter-universitaire des systèmes atmosphèriques ( LISA ), Institut national des sciences de l'Univers ( INSU - CNRS ) -Université Paris Diderot - Paris 7 ( UPD7 ) -Université Paris-Est Créteil Val-de-Marne - Paris 12 ( UPEC UP12 ) -Centre National de la Recherche Scientifique ( CNRS ), Laboratoire d'études spatiales et d'instrumentation en astrophysique ( LESIA ), Université Pierre et Marie Curie - Paris 6 ( UPMC ) -Institut national des sciences de l'Univers ( INSU - CNRS ) -Observatoire de Paris-Université Paris Diderot - Paris 7 ( UPD7 ) -Centre National de la Recherche Scientifique ( CNRS ), Laboratoire Interdisciplinaire Carnot de Bourgogne ( LICB ), Université de Bourgogne ( UB ) -Centre National de la Recherche Scientifique ( CNRS ), Jet Propulsion Laboratory ( JPL ), NASA-California Institute of Technology ( CALTECH ), Laboratoire de Physique Moleculaire pour l'Atmosphere et l'Astrophysique ( LPMAA ), Université Pierre et Marie Curie - Paris 6 ( UPMC ) -Centre National de la Recherche Scientifique ( CNRS ), Service de Chimie Quantique et Photophysique, Université Libre de Bruxelles [Bruxelles] ( ULB ), Université Catholique de Louvain ( UCL ), Laboratoire de Dynamique Interactions et Réactivité ( LADIR ), Institute of Environmental Physics [Bremen] ( IUP ), University of Bremen, Institute of Atmospheric Optics, Laboratory of Theoretical Spectroscopy [Tomsk] ( LTS ), V.E. Zuev Institute of Atmospheric Optics ( IAO ), Siberian Branch of the Russian Academy of Sciences ( SB RAS ) -Siberian Branch of the Russian Academy of Sciences ( SB RAS ), Groupe de spectrométrie moléculaire et atmosphérique - UMR 7331 ( GSMA ), Université de Reims Champagne-Ardenne ( URCA ) -Centre National de la Recherche Scientifique ( CNRS ), Institute for Meteorology and Climate Research ( IMK ), Karlsruhe Institute of Technology ( KIT ), Université Paris-Est Créteil Val-de-Marne - Paris 12 ( UPEC UP12 ), Department of Physics and Astronomy, UNIVERSITY OF LETHBRIDGE, Atmospheric Sciences Division [Hampton], NASA Langley Research Center [Hampton] ( LaRC ), Earth Observation Science, Space Research Centre, Chemistry, University College of London [London] ( UCL ), Belgian Institute for Space Aeronomy / Institut d'Aéronomie Spatiale de Belgique ( BIRA-IASB ), Laboratoire de Météorologie Dynamique (UMR 8539) (LMD), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut national des sciences de l'Univers (INSU - CNRS)-École polytechnique (X)-École des Ponts ParisTech (ENPC)-Centre National de la Recherche Scientifique (CNRS)-Département des Géosciences - ENS Paris, École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL), Institut Pierre-Simon-Laplace (IPSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut national des sciences de l'Univers (INSU - CNRS)-École polytechnique (X)-Centre National d'Études Spatiales [Toulouse] (CNES)-Centre National de la Recherche Scientifique (CNRS), Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Spectrométrie Physique (LSP), Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS), College of William and Mary [Williamsburg] (WM), Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA (UMR_7583)), Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris Diderot - Paris 7 (UPD7)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), Laboratoire d'études spatiales et d'instrumentation en astrophysique (LESIA), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire de Paris, Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Interdisciplinaire Carnot de Bourgogne (ICB), Université de Bourgogne (UB)-Centre National de la Recherche Scientifique (CNRS), Jet Propulsion Laboratory (JPL), NASA-California Institute of Technology (CALTECH), Laboratoire de Physique Moleculaire pour l'Atmosphere et l'Astrophysique (LPMAA), Université Pierre et Marie Curie - Paris 6 (UPMC)-Centre National de la Recherche Scientifique (CNRS), Belgian Institute for Space Aeronomy / Institut d'Aéronomie Spatiale de Belgique (BIRA-IASB), Université Catholique de Louvain = Catholic University of Louvain (UCL), University of Denver, Université libre de Bruxelles (ULB), Department of Physics and Astronomy [UCL London], University College of London [London] (UCL), Laboratoire de Dynamique Interactions et Réactivité (LADIR), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS), University of New Brunswick (UNB), Department of Physics and Astronomy [Calgary], University of Calgary, I. Physikalisches Institut [Köln], Universität zu Köln = University of Cologne, Laboratory of Theoretical Spectroscopy [Tomsk] (LTS), Siberian Branch of the Russian Academy of Sciences (SB RAS)-Siberian Branch of the Russian Academy of Sciences (SB RAS), Institute for Meteorology and Climate Research (IMK), Karlsruhe Institute of Technology (KIT), Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12), Department of Physics [Dayton], Wright State University, Department of Physics and Astronomy [Lethbridge], University of Lethbridge, NASA Langley Research Center [Hampton] (LaRC), Earth Observation Science Group [Leicester] (EOS), Space Research Centre [Leicester], University of Leicester-University of Leicester, Département des Géosciences - ENS Paris, École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Centre National de la Recherche Scientifique (CNRS)-École des Ponts ParisTech (ENPC)-École polytechnique (X)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Pierre et Marie Curie - Paris 6 (UPMC), Laboratoire Interdisciplinaire Carnot de Bourgogne (LICB), Universität zu Köln, École normale supérieure - Paris (ENS Paris)-École normale supérieure - Paris (ENS Paris), École normale supérieure - Paris (ENS Paris)-Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National d'Études Spatiales [Toulouse] (CNES)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS)-École polytechnique (X), Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Université Paris Diderot - Paris 7 (UPD7)-Observatoire de Paris, PSL Research University (PSL)-PSL Research University (PSL)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Pierre et Marie Curie - Paris 6 (UPMC), Université Catholique de Louvain (UCL), and Université Libre de Bruxelles [Bruxelles] (ULB)
Subjects: 010504 meteorology & atmospheric sciences, Meteorology, Télédétection, Physique atomique et moléculaire, Molecular spectroscopy, Infrared atmospheric sounding interferometer, computer.software_genre, 01 natural sciences, Line parameters, Atmospheric radiative transfer, 0103 physical sciences, 010303 astronomy & astrophysics, Spectroscopy, 0105 earth and related environmental sciences, Remote sensing, Web site, [PHYS.PHYS.PHYS-OPTICS]Physics [physics]/Physics [physics]/Optics [physics.optics], Radiation, Spectroscopic database, [ PHYS.PHYS.PHYS-OPTICS ] Physics [physics]/Physics [physics]/Optics [physics.optics], Database, GEISA, Optically active, Atmospheric aerosols, Atomic and Molecular Physics, and Optics, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, On board, Spectroscopie [électromagnétisme, optique, acoustique], [ CHIM.THEO ] Chemical Sciences/Theoretical and/or physical chemistry, Earth's and planetary atmospheres, Environmental science, Atmospheric absorption, Cross-sections, computer
Abstract: The updated 2009 edition of the spectroscopic database GEISA (Gestion et Etude des Informations Spectroscopiques Atmosphériques; Management and Study of Atmospheric Spectroscopic Information) is described in this paper. GEISA is a computer-accessible system comprising three independent sub-databases devoted, respectively, to: line parameters, infrared and ultraviolet/visible absorption cross-sections, microphysical and optical properties of atmospheric aerosols. In this edition, 50 molecules are involved in the line parameters sub-database, including 111 isotopologues, for a total of 3,807,997 entries, in the spectral range from 10-6 to 35,877.031cm-1.The successful performances of the new generation of hyperspectral sounders depend ultimately on the accuracy to which the spectroscopic parameters of the optically active atmospheric gases are known, since they constitute an essential input to the forward radiative transfer models that are used to interpret their observations. Currently, GEISA is involved in activities related to the assessment of the capabilities of IASI (Infrared Atmospheric Sounding Interferometer; http://smsc.cnes.fr/IASI/index.htm) on board the METOP European satellite through the GEISA/IASI database derived from GEISA. Since the Metop-A (http://www.eumetsat.int) launch (19 October 2006), GEISA is the reference spectroscopic database for the validation of the level-1 IASI data. Also, GEISA is involved in planetary research, i.e. modeling of Titan's atmosphere, in the comparison with observations performed by Voyager, or by ground-based telescopes, and by the instruments on board the Cassini-Huygens mission.GEISA, continuously developed and maintained at LMD (Laboratoire de Météorologie Dynamique, France) since 1976, is implemented on the IPSL/CNRS (France) "Ether" Products and Services Centre WEB site (http://ether.ipsl.jussieu.fr), where all archived spectroscopic data can be handled through general and user friendly associated management software facilities. More than 350 researchers are registered for on line use of GEISA. © 2011 Elsevier Ltd., SCOPUS: ar.j, info:eu-repo/semantics/published
Published: 2011

42. First assignment of the 5nu4 and nu2+4nu4 band systems of 12CH4 in the 6287-6550 cm-1 region

Author: Alain Campargue, L. Régalia, Samir Kassi, P. Von der Heyden, Vladimir G. Tyuterev, Le Wang, Andrei Nikitin, X. Thomas, Ludovic Daumont, Laboratory of Theoretical Spectroscopy [Tomsk] (LTS), V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS)-Siberian Branch of the Russian Academy of Sciences (SB RAS), Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Spectrométrie Physique (LSP), Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS), ANR-08-BLAN-0254,CH4@Titan,In-depth study of the methane absorption in Titan's atmosphere from calculations and experiments(2008), Center for Condensed Matter Sciences Taipei, National Taiwan University [Taiwan] (NTU), LAsers, Molécules et Environnement (LAME-LIPhy), Laboratoire Interdisciplinaire de Physique [Saint Martin d’Hères] (LIPhy), and Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Physics, [PHYS.PHYS.PHYS-OPTICS]Physics [physics]/Physics [physics]/Optics [physics.optics], Radiation, 010304 chemical physics, 010504 meteorology & atmospheric sciences, [PHYS.PHYS.PHYS-ATOM-PH]Physics [physics]/Physics [physics]/Atomic Physics [physics.atom-ph], Transition dipole moment, Resonance, Rotational–vibrational spectroscopy, 01 natural sciences, Atomic and Molecular Physics, and Optics, Spectral line, Standard deviation, Cavity ring-down spectroscopy, Dipole, Nuclear magnetic resonance, 0103 physical sciences, Atomic physics, Spectroscopy, ComputingMilieux_MISCELLANEOUS, 0105 earth and related environmental sciences, Line (formation)
Abstract: International audience; This paper reports the first assignment of rovibrational transitions of the 54 and 2+44 band systems of 12CH4 in the 6287-6550 cm-1 region which is usually referred to as part of the 1.6 m methane transparency window. The analysis was based on two line lists previously obtained in Grenoble by Cavity Ring Down Spectroscopy at T= 297 K and 79 K completed by three long path Fourier Transform Spectra recorded in Reims (L=1603 m, P= 1-34 mbar). In order to determine the dipole transition moment parameters and quantify the intensity borrowing due to the resonance interactions, we had to include in the fit of the effective Hamiltonian model some lines of the stronger 1+34 and 2+44 bands. For this purpose, intensities of 179 additional lines were retrieved from FTS spectra above 6550 cm-1 though the analysis of these higher bands is not complete. About 1955 experimental line positions and 1462 line intensities were fitted with RMS standard deviations of 0.003 cm-1 and 13.4%, respectively. A line list of 8027 calculated and observed transitions which are considered as dominant was constructed for 12CH4 in the 6287-6550 cm-1 region. This is the first high-resolution analysis and modeling of 5-quanta band systems of 12CH4.
Published: 2011

43. Ab initio ro-vibrational Hamiltonian in irreducible tensor formalism: a method for computing energy levels from potential energy surfaces for symmetric-top molecules

Author: Michael Rey, Andrei Nikitin, Vl.G. Tyuterev, Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), Laboratory of Theoretical Spectroscopy [Tomsk] (LTS), V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS)-Siberian Branch of the Russian Academy of Sciences (SB RAS), and ANR-08-BLAN-0254,CH4@Titan,In-depth study of the methane absorption in Titan's atmosphere from calculations and experiments(2008)
Subjects: Biophysics, Ab initio, 010402 general chemistry, 01 natural sciences, symbols.namesake, Quantum mechanics, 0103 physical sciences, Physical and Theoretical Chemistry, Molecular Biology, vibration-rotation energy levels, Physics, [PHYS.PHYS.PHYS-AO-PH]Physics [physics]/Physics [physics]/Atmospheric and Oceanic Physics [physics.ao-ph], 010304 chemical physics, irreducible tensor operators, Degenerate energy levels, Condensed Matter Physics, Potential energy, 0104 chemical sciences, Ladder operator, Molecular vibration, Potential energy surface, symbols, symmetric-top molecules, Hamiltonian (quantum mechanics), Tensor density, variational calculations
Abstract: International audience; A theoretical approach to study ro-vibrational molecular states from a full nuclear Hamiltonian expressed in terms of normal-mode irreducible tensor operators is presented for the first time. Each term of the Hamiltonian expansion can thus be cast in the tensor form in a systematic way using the formalism of ladder operators. Pyramidal XY3 molecules appear to be good candidates to validate this approach which allows taking advantage of the symmetry properties when doubly degenerate vibrational modes are considered. Examples of applications will be given for PH3 where variational calculations have been carried out from our recent potential energy surface [Nikitin et al., J. Chem. Phys. 130, 244312 (2009)].
Published: 2010

44. Global modeling of the lower three polyads of PH_{3} Preliminary results

Author: R. A. H. Butler, Andrei Nikitin, Isabelle Kleiner, Linda R. Brown, Jean-Paul Champion, Laboratory of Theoretical Spectroscopy [Tomsk] ( LTS ), V.E. Zuev Institute of Atmospheric Optics ( IAO ), Siberian Branch of the Russian Academy of Sciences ( SB RAS ) -Siberian Branch of the Russian Academy of Sciences ( SB RAS ), Laboratoire Interdisciplinaire Carnot de Bourgogne ( LICB ), Université de Bourgogne ( UB ) -Centre National de la Recherche Scientifique ( CNRS ), Pittsburg State University, Jet Propulsion Laboratory ( JPL ), NASA-California Institute of Technology ( CALTECH ), Laboratoire inter-universitaire des systèmes atmosphèriques ( LISA ), Institut national des sciences de l'Univers ( INSU - CNRS ) -Université Paris Diderot - Paris 7 ( UPD7 ) -Université Paris-Est Créteil Val-de-Marne - Paris 12 ( UPEC UP12 ) -Centre National de la Recherche Scientifique ( CNRS ), PICS CNRS (France) - SRAS (Russia), Laboratory of Theoretical Spectroscopy [Tomsk] (LTS), V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS)-Siberian Branch of the Russian Academy of Sciences (SB RAS), Laboratoire Interdisciplinaire Carnot de Bourgogne (LICB), Université de Bourgogne (UB)-Centre National de la Recherche Scientifique (CNRS), Jet Propulsion Laboratory (JPL), NASA-California Institute of Technology (CALTECH), Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA (UMR_7583)), Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris Diderot - Paris 7 (UPD7)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS), and Laboratoire Interdisciplinaire Carnot de Bourgogne (ICB)
Subjects: 010504 meteorology & atmospheric sciences, Infrared, Near infrared, Positions, High resolution, Perturbation (astronomy), 01 natural sciences, symbols.namesake, Global modeling, 0103 physical sciences, Molecule, PH_{3}, Physical and Theoretical Chemistry, 33.20.Ea , 33.20.Vq, Spectroscopy, 0105 earth and related environmental sciences, [PHYS.PHYS.PHYS-AO-PH]Physics [physics]/Physics [physics]/Atmospheric and Oceanic Physics [physics.ao-ph], Physics, 010304 chemical physics, Near-infrared spectroscopy, Atomic and Molecular Physics, and Optics, Dipole, [ PHYS.PHYS.PHYS-AO-PH ] Physics [physics]/Physics [physics]/Atmospheric and Oceanic Physics [physics.ao-ph], Intensities, symbols, Vibrational polyads, Atomic physics, High-resolution, Hamiltonian (quantum mechanics), Phosphine
Abstract: International audience; In order to model the high-resolution infrared spectrum of the phosphine molecule in the 3 mu m region, a global approach involving the lower three polyads of the molecule (Dyad, Pentad and Octad) as been applied using an effective hamiltonian in the form of irreducible tensors. This model allowed to describe all the 15 vibrational states involved and to consider explicitly all relevant ro-vibrational interactions that cannot be accounted for by conventional perturbation approaches. 2245 levels (up to J=14) observed through transitions arising from 34 cold and hot bands including all available existing data as well as new experimental data have been fitted simultaneously using a unique set of effective hamiltonian parameters. The rms achieved is 0.63 10^{-3} cm^{-1} for 450 Dyad levels, 1.5 10^{-3} cm^{-1} for 1058 Pentad levels (from 3585 transitions) and 4.3 10^{-3} cm^{-1} for 737 Octad levels (from 2243 transitions). This work represents the first theoretical modeling of the 3 mu m region. It also improves the modeling of the region around 4.5 mu m by dividing the rms reported by previous works by a factor 6. A preliminary intensity analysis based on consistent sets of effective dipole moment operators for cold and hot bands has been simultaneously undertaken for direct comparison between observed and modeled absorption from 700 to 3500 cm^{-1}.
Published: 2009

45. Global analysis of the high resolution infrared spectrum of methane 12CH4 in the region from 0 to 4800 cm-1

Author: Andrei Nikitin, Michel Loete, Vincent Boudon, Sieghard Albert, Linda R. Brown, Jean-Paul Champion, Martin Quack, Sigurd Bauerecker, Phys Chem Lab, Eidgenössische Technische Hochschule [Zürich] ( ETH Zürich ), Laboratoire Interdisciplinaire Carnot de Bourgogne ( LICB ), Centre National de la Recherche Scientifique ( CNRS ) -Université de Bourgogne ( UB ), Jet Propulsion Laboratory ( JPL ), NASA-California Institute of Technology ( CALTECH ), Laboratory of Theoretical Spectroscopy [Tomsk] ( LTS ), V.E. Zuev Institute of Atmospheric Optics ( IAO ), Siberian Branch of the Russian Academy of Sciences ( SB RAS ) -Siberian Branch of the Russian Academy of Sciences ( SB RAS ), ANR-08-BLAN-2-321467,ANR-08-BLAN,CH4@Titan ( 2008 ), Eidgenössische Technische Hochschule - Swiss Federal Institute of Technology [Zürich] (ETH Zürich), Laboratoire Interdisciplinaire Carnot de Bourgogne (LICB), Université de Bourgogne (UB)-Centre National de la Recherche Scientifique (CNRS), Jet Propulsion Laboratory (JPL), California Institute of Technology (CALTECH)-NASA, Laboratory of Theoretical Spectroscopy [Tomsk] (LTS), V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS)-Siberian Branch of the Russian Academy of Sciences (SB RAS), and ANR-08-BLAN-0254,CH4@Titan,In-depth study of the methane absorption in Titan's atmosphere from calculations and experiments(2008)
Subjects: line intensities, Infrared, General Physics and Astronomy, 02 engineering and technology, 01 natural sciences, Spectral line, Root mean square, symbols.namesake, high resolution infrared spectra, 0103 physical sciences, Physical and Theoretical Chemistry, [PHYS.PHYS.PHYS-AO-PH]Physics [physics]/Physics [physics]/Atmospheric and Oceanic Physics [physics.ao-ph], 010304 chemical physics, Spectrometer, Chemistry, Rotational–vibrational spectroscopy, 021001 nanoscience & nanotechnology, Potential energy, Fourier transform, [ PHYS.PHYS.PHYS-AO-PH ] Physics [physics]/Physics [physics]/Atmospheric and Oceanic Physics [physics.ao-ph], symbols, rovibrational analysis, Atomic physics, 0210 nano-technology, Ground state, Methane, vibrational states
Abstract: International audience; We report the global analysis of methane (12CH4) lines from high resolution rovibrational spectra including accurate line positions and intensities in the region 0–4800 cm−1. This covers four polyads: The Ground State Monad (rotational levels), the Dyad (940–1850 cm−1, 2 vibrational levels, 2 sublevels), the Pentad (2150–3350 cm−1, 5 vibrational levels, 9 sublevels) and the Octad (3550–4800 cm−1, 8 vibrational levels, 24 sublevels) and some of the associated hot bands (Pentad−Dyad and Octad−Dyad). New Fourier transform infrared (FTIR) spectra of the Pentad and Octad regions have been recorded with a very high resolution (better than 0.001 cm−1 instrumental bandwidth, unapodized) at 78 K using the Bruker IFS 125 HR Z¨urich prototype (ZP2001) spectrometer in combination with a long optical path collisional cooling system (S. Albert, S. Bauerecker, M. Quack and A. Steinlin,. Mol. Phys., 105, 541–558 (2007)). Existing spectra previously recorded with the FTIR spectrometer at the National Solar Observatory on Kitt Peak in Arizona were remeasured selectively to provide new intensities and positions of weaker features above 4400 cm−1. These were combined with previously reported absorption data from FTIR and laser absorption, as well as high-resolution stimulated Raman and microwave spectra. The effective Hamiltonian was expanded up to order 6 for the Ground State, order 6 for the Dyad, order 5 for the Pentad and order 5 for the Octad. A total of 16738 line positions were used in the least squares adjustment characterized by the following global root mean square deviations dRMS for line positions: 1.3 × 10−4 cm−1 for the Dyad, 6.0 × 10−4 cm−1 for the Pentad, and 3.5 × 10−3 cm−1 for the Octad. Absolute intensities were also analyzed for all the cold bands and some of the hot bands in the region under consideration and we obtained dRMS = 9.6% including 3262 experimental line intensities for the Octad. This analysis represents a large improvement over the previous one (J.-C. Hilico, O. Robert, M. Lo¨ete, S. Toumi, A. S. Pine and L. R. Brown, J. Mol. Spectrosc. 208, 1–13 (2001)) with dRMS = 0.041 cm−1 for positions and 15.6% for intensities in the Octad for a smaller data set. The new results are discussed as benchmarks in relation to accurate potential energy hypersurfaces and for atmospheric and planetary spectra.
Published: 2009

46. The GEISA spectroscopic database: Current and future archive for Earth and Planetary atmosphere studies

Author: V.I. Perevalov, Vl.G. Tyuterev, A. Hamdouni, N. Christidis, P.-F. Coheur, Claude Camy-Peyret, Prasad Varanasi, Isabelle Kleiner, V. Nemtchinov, Ch. Claveau, J.-Y. Mandin, Manfred Birk, K.M. Smith, R. Armante, D.A. Newnham, S.A. Tashkun, Georg Wagner, Steven T. Massie, J.-L. Teffo, J. Vander Auwera, Laurent Crépeau, Linda R. Brown, A. Coustenis, Semen Mikhailenko, Agnes Perrin, V. Capelle, L. Régalia-Jarlot, Simon Pinnock, V. Dana, Robert A. Toth, Cathy Boonne, G. Di Lonardo, L. Schult, Johannes Orphal, P. Köpke, Michael D. Hurley, Ludovic Daumont, A. Barbe, Aaron Goldman, Franz Schreier, Kelly Chance, A. Rublev, D. Jacquemart, Curtis P. Rinsland, N. Poulet-Crovisier, Cathy Clerbaux, Alain Chédin, Andrei Nikitin, Michael Hess, M.-R. De Backer-Barilly, Noelle A. Scott, Jean-Marie Flaud, N. Jacquinet-Husson, Laboratoire de Météorologie Dynamique (UMR 8539) (LMD), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut national des sciences de l'Univers (INSU - CNRS)-École polytechnique (X)-École des Ponts ParisTech (ENPC)-Centre National de la Recherche Scientifique (CNRS)-Département des Géosciences - ENS Paris, École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL), Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA (UMR_7583)), Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris Diderot - Paris 7 (UPD7)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), Laboratoire d'études spatiales et d'instrumentation en astrophysique (LESIA), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire de Paris, Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS), Institut Pierre-Simon-Laplace (IPSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut national des sciences de l'Univers (INSU - CNRS)-École polytechnique (X)-Centre National d'Études Spatiales [Toulouse] (CNES)-Centre National de la Recherche Scientifique (CNRS), Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), DLR Institut für Methodik der Fernerkundung / DLR Remote Sensing Technology Institute (IMF), Deutsches Zentrum für Luft- und Raumfahrt [Oberpfaffenhofen-Wessling] (DLR), Jet Propulsion Laboratory (JPL), NASA-California Institute of Technology (CALTECH), Laboratoire de Physique Moleculaire pour l'Atmosphere et l'Astrophysique (LPMAA), Université Pierre et Marie Curie - Paris 6 (UPMC)-Centre National de la Recherche Scientifique (CNRS), Harvard-Smithsonian Center for Astrophysics (CfA), Harvard University [Cambridge]-Smithsonian Institution, Department of Meteorology [Reading], University of Reading (UOR), Service d'aéronomie (SA), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS), Service de Chimie Quantique et Photophysique, Université libre de Bruxelles (ULB), Dipartimento di Chimica Fisica e Inorganica [Bologna], Alma Mater Studiorum Università di Bologna [Bologna] (UNIBO), Department of Physics [Denver], University of Colorado [Denver], Ford Research Laboratory, Laboratoire de Dynamique Interactions et Réactivité (LADIR), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Meteorologisches Institut München (MIM), Ludwig-Maximilians-Universität München (LMU), National Center for Atmospheric Research [Boulder] (NCAR), Laboratory of Theoretical Spectroscopy [Tomsk] (LTS), V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS)-Siberian Branch of the Russian Academy of Sciences (SB RAS), Stony Brook University [SUNY] (SBU), State University of New York (SUNY), STFC Rutherford Appleton Laboratory (RAL), Science and Technology Facilities Council (STFC), NASA Langley Research Center [Hampton] (LaRC), National Research Center 'Kurchatov Institute' (NRC KI), Max-Planck-Institut für Meteorologie (MPI-M), Max-Planck-Gesellschaft, École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS Paris), Dipartimento di Chimica Fisica ed Inorganica, Département des Géosciences - ENS Paris, Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Centre National de la Recherche Scientifique (CNRS)-École des Ponts ParisTech (ENPC)-École polytechnique (X)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Pierre et Marie Curie - Paris 6 (UPMC), Smithsonian Institution-Harvard University [Cambridge], Centre National de la Recherche Scientifique (CNRS)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Université de Versailles Saint-Quentin-en-Yvelines (UVSQ), École normale supérieure - Paris (ENS Paris)-École normale supérieure - Paris (ENS Paris), Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Université Paris Diderot - Paris 7 (UPD7)-Observatoire de Paris, PSL Research University (PSL)-PSL Research University (PSL)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Pierre et Marie Curie - Paris 6 (UPMC), École normale supérieure - Paris (ENS Paris)-Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National d'Études Spatiales [Toulouse] (CNES)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS)-École polytechnique (X), Université Libre de Bruxelles [Bruxelles] (ULB), Università di Bologna [Bologna] (UNIBO), Harvard University-Smithsonian Institution, Jacquinet-Husson N., Scott N. A., Chedin A., Crepeau L., Armante R., Capelle V., Orphal J., Coustenis A., Boonne C., Poulet-Crovisier N., Barbe A., Birk M., Brown L. R., Camy-Peyret C., Claveau C., Chance K., Christidis N., Clerbaux C., Coheur P. F., Dana V., Daumont L., De Backer-Barilly M. R., Di Lonardo G., Flaud J. M., Goldman A., Hamdouni A., Hess M., Hurley M. D., Jacquemart D., Kleiner I., Kopke P., Mandin J. Y., Massie S., Mikhailenko S., Nemtchinov V., Nikitin A., Newnham D., Perrin A., Perevalov V. I., Pinnock S., Regalia-Jarlot L., Rinsland C. P., Rublev A., Schreier F., Schult L., Smith K. M., Tashkun S. A., Teffo J. L., Toth R. A., Tyuterev Vl. G., Vander Auwera J., Varanasi P., and Wagner G.
Subjects: 010504 meteorology & atmospheric sciences, Meteorology, [PHYS.ASTR.EP]Physics [physics]/Astrophysics [astro-ph]/Earth and Planetary Astrophysics [astro-ph.EP], [SDU.ASTR.EP]Sciences of the Universe [physics]/Astrophysics [astro-ph]/Earth and Planetary Astrophysics [astro-ph.EP], Infrared atmospheric sounding interferometer, computer.software_genre, 01 natural sciences, Atmosphere, Line parameters, 0103 physical sciences, 010303 astronomy & astrophysics, Spectroscopy, 0105 earth and related environmental sciences, Remote sensing, [PHYS.PHYS.PHYS-AO-PH]Physics [physics]/Physics [physics]/Atmospheric and Oceanic Physics [physics.ao-ph], Radiation, Spectroscopic database, Database, GEISA, Atmospheric aerosols, Atomic and Molecular Physics, and Optics, On board, Earth's and planetary atmospheres, Environmental science, Atmospheric absorption, Satellite, Critical assessment, Cross-sections, computer
Abstract: International audience; The development of Gestion et Etude des Informations Spectroscopiques Atmosphériques (GEISA: Management and Study of Spectroscopic Information) was started over three decades at Laboratoire de Météorologie Dynamique (LMD) in France. GEISA is a computer accessible spectroscopic database, designed to facilitate accurate forward radiative transfer calculations using a line-by-line and layer-by-layer approach. More than 350 users have been registered for on-line use of the GEISA facilities. The current 2003 edition of GEISA (GEISA-03) is a system comprising three independent sub-databases devoted respectively to: line transition parameters, infrared and ultraviolet/visible absorption cross-sections, microphysical and optical properties of atmospheric aerosols.Currently, GEISA is involved in activities related to the assessment of the capabilities of IASI (Infrared Atmospheric Sounding Interferometer on board of the METOP European satellite) through the GEISA/IASI database derived from GEISA.The GEISA-03 content is presented, placing emphasis on molecular species of interest for Earth and planetary atmosphere studies, with details on the updated 2008 archive underway. A critical assessment on the needs, in terms of molecular parameters archive, related with recent satellite astrophysical missions is made. Detailed information on free on-line GEISA and GEISA/IASI access is given at http://ara.lmd.polytechnique.fr and http://ether.ipsl.jussieu.fr.
Published: 2008

47. Preliminary analysis of CH3D from 3250 to 3700 cm(-1)

Author: Linda R. Brown, Andrei Nikitin, Jean-Paul Champion, Laboratory of Theoretical Spectroscopy [Tomsk] ( LTS ), V.E. Zuev Institute of Atmospheric Optics ( IAO ), Siberian Branch of the Russian Academy of Sciences ( SB RAS ) -Siberian Branch of the Russian Academy of Sciences ( SB RAS ), Laboratoire de Physique de l'Université de Bourgogne ( LPUB ), Université de Bourgogne ( UB ) -Centre National de la Recherche Scientifique ( CNRS ), Laboratoire Interdisciplinaire Carnot de Bourgogne ( LICB ), Jet Propulsion Laboratory ( JPL ), NASA-California Institute of Technology ( CALTECH ), PICS CNRS (France) - BFBR (Russia) 05-05-22001a | Programme National de Chimie Atmosphérique (CNRS France) | Région Bourgogne (équipements informatiques), PICS CNRS (France) - BFBR (Russia) 05-05-22001a, Laboratory of Theoretical Spectroscopy [Tomsk] (LTS), V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS)-Siberian Branch of the Russian Academy of Sciences (SB RAS), Laboratoire de Physique de l'Université de Bourgogne (LPUB), Université de Bourgogne (UB)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Interdisciplinaire Carnot de Bourgogne (LICB), Jet Propulsion Laboratory (JPL), and California Institute of Technology (CALTECH)-NASA
Subjects: line intensities, hot bands, 010504 meteorology & atmospheric sciences, Infrared, monodeuterated methane, Fourier transform spectra, 01 natural sciences, Preliminary analysis, Root mean square, symbols.namesake, 0103 physical sciences, line positions, Physical and Theoretical Chemistry, 010303 astronomy & astrophysics, Spectroscopy, database, 0105 earth and related environmental sciences, [PHYS.PHYS.PHYS-AO-PH]Physics [physics]/Physics [physics]/Atmospheric and Oceanic Physics [physics.ao-ph], Physics, 33.20.Ea, Atomic and Molecular Physics, and Optics, CH3D, [ PHYS.PHYS.PHYS-CHEM-PH ] Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], [ PHYS.PHYS.PHYS-AO-PH ] Physics [physics]/Physics [physics]/Atmospheric and Oceanic Physics [physics.ao-ph], symbols, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Atomic physics, Ground state, Hamiltonian (quantum mechanics)
Abstract: International audience; The infrared spectrum of CH3D from 3250 to 3700 cm(-1) was studied for the first time to assign transitions involving the nu(2) + nu(3), nu(2) + nu(5), nu(2) + nu(6), nu(3) + 2(nu 6) and 3 nu(6) vibrational states. Line positions and intensities were measured at 0.011 cm(-1) resolution using Fourier transform spectra recorded at Kitt Peak with isotopically enriched samples. Some 2852 line positions (involving over 900 upper state levels) and 874 line intensities were reproduced with RMS values of 0.0009 cm(-1) and 4.6%, respectively. The strongest bands were found to be nu(2) + nu(3) at 3499.7 cm(-1) and nu(2) + nu(6) at 3342.5 cm(-1) with integrated strengths, respectively, of 8.17 x 10(-20) and 2.44 x 10(-20) (cm(-1)/ molecule center . cm(-2)) at 296 K (for 100% CH3D). The effective Hamiltonian was expressed in terms of irreducible tensor operators and adapted to symmetric top molecules. Its present configuration in the MIRS package permitted simultaneous consideration of the four lowest polyads of CH3D: the Ground State (G.S.), the Triad from 6.3 to 9.5 mu m, the Nonad from 3.1 to 4.8 mu m and now the Enneadecad (19 bands) from 2.2 to 3.1 mu m. The CH3D line parameters for this interval were calculated to create a new database for the 3 mu m region.
Published: 2006

48. The 2003 edition of the GEISA/IASI spectroscopic database

Author: A. Hamdouni, Claude Camy-Peyret, Michael Hess, Manfred Birk, M.R. Debacker-Barilly, V.I. Perevalov, Agnes Perrin, Noelle A. Scott, K.M. Smith, P. Köpke, P.-F. Coheur, Ludovic Daumont, Alain Chédin, Georg Wagner, N. Jacquinet-Husson, Aaron Goldman, Linda R. Brown, K. Garceran, A.A. Chursin, S.A. Tashkun, R. Armante, A. Barbe, Cathy Clerbaux, Steven T. Massie, Franz Schreier, Andrei Nikitin, J.-L. Teffo, Vl.G. Tyuterev, J.-Y. Mandin, Ch. Claveau, Jean-Marie Flaud, V. Dana, J. Vander Auwera, L. Régalia-Jarlot, A. Rublev, D. Jacquemart, Robert A. Toth, Semen Mikhailenko, Prasad Varanasi, V. Nemtchinov, I. Schult, D.A. Newnham, Laboratoire de Météorologie Dynamique (UMR 8539) (LMD), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut national des sciences de l'Univers (INSU - CNRS)-École polytechnique (X)-École des Ponts ParisTech (ENPC)-Centre National de la Recherche Scientifique (CNRS)-Département des Géosciences - ENS Paris, École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL), Laboratory of Theoretical Spectroscopy [Tomsk] (LTS), V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS)-Siberian Branch of the Russian Academy of Sciences (SB RAS), Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), DLR Institut für Methodik der Fernerkundung / DLR Remote Sensing Technology Institute (IMF), Deutsches Zentrum für Luft- und Raumfahrt [Oberpfaffenhofen-Wessling] (DLR), Jet Propulsion Laboratory (JPL), NASA-California Institute of Technology (CALTECH), Laboratoire de Physique Moleculaire pour l'Atmosphere et l'Astrophysique (LPMAA), Université Pierre et Marie Curie - Paris 6 (UPMC)-Centre National de la Recherche Scientifique (CNRS), Service d'aéronomie (SA), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS), Service de Chimie Quantique et Photophysique, Université libre de Bruxelles (ULB), Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA (UMR_7583)), Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris Diderot - Paris 7 (UPD7)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), Department of Physics [Denver], University of Colorado [Denver], Meteorologisches Institut München (MIM), Ludwig-Maximilians-Universität München (LMU), Laboratoire de Physique moléculaire et applications (LPMA), Stony Brook University [SUNY] (SBU), State University of New York (SUNY), STFC Rutherford Appleton Laboratory (RAL), Science and Technology Facilities Council (STFC), Russian Research Center 'Kurchatov Institute', Département des Géosciences - ENS Paris, École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Centre National de la Recherche Scientifique (CNRS)-École des Ponts ParisTech (ENPC)-École polytechnique (X)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Pierre et Marie Curie - Paris 6 (UPMC), École normale supérieure - Paris (ENS Paris)-École normale supérieure - Paris (ENS Paris), Centre National de la Recherche Scientifique (CNRS)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Université de Versailles Saint-Quentin-en-Yvelines (UVSQ), Université Libre de Bruxelles [Bruxelles] (ULB), Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS), and Centre National de la Recherche Scientifique (CNRS)-Université Pierre et Marie Curie - Paris 6 (UPMC)
Subjects: Atmospheric radiation, [PHYS.PHYS.PHYS-AO-PH]Physics [physics]/Physics [physics]/Atmospheric and Oceanic Physics [physics.ao-ph], Radiation, Database, Meteorology, GEISA/IASI, Infrared atmospheric sounding interferometer, computer.software_genre, 01 natural sciences, Atomic and Molecular Physics, and Optics, 010309 optics, Depth sounding, remote sensing, 0103 physical sciences, Environmental science, Atmospheric absorption, HITRAN, spectroscopic database, 010306 general physics, computer, Spectroscopy, Web site, Remote sensing
Abstract: The content of the current 2003 version, GEISA/IASI-03, of the computer-accessible spectroscopic database, GEISA (Gestion et Etude des Informations Spectroscopiques Atmospheriques: Management and Study of Atmospheric Spectroscopic Information)/IASI (Infrared Atmospheric Sounder Interferometer) is described. The GEISA/IASI-03 system comprises three independent spectroscopic archives related with: an individual line transition spectroscopic parameters sub-database which contains 14 molecules, i.e.: H2O, CO2, O3, N2O, CO, CH4, O2, NO, SO2, NO2, HNO3, OCS, C2H2, N2, representing 51 isotopomers and 702,550 entries, in the spectral range 599-3001 cm-1; an absorption cross-sections sub-database which comprehends 6,572,329 entries related to 6 molecules, i.e.: CFC-11, CFC-12, CFC-14, HCFC-22, N2O5, CCl4; a catalog on micro-physical and optical properties of atmospheric aerosols, mainly refractive indices. The modifications and improvements, made since former editions in terms of database content and management, are detailed. GEISA/IASI is elaborated with the purpose of assessing the IASI (Infrared Atmospheric Sounding Interferometer: http://earth-sciences.cnes.fr/IASI/) measurements capabilities, within the ISSWG (IASI Sounding Science Working Group), in the frame of the CNES (Centre National d'Etudes Spatiales, France)/EUMETSAT (EUropean organization for the exploitation of METeorological SATellites) European Polar System (EPS) preparation. All the archived data can be handled though general and user friendly associated management software facilities, which are interfaced on the ARA (Atmospheric Radiation Analysis)/LMD (Laboratoire de Meteorologie Dynamique) group web site at: http://ara.lmd.polytechnique.fr.
Published: 2005

49. The 1997 spectroscopic GEISA databank

Author: L. Rosenmann, K.M. Smith, A. Goldman, Alain Chédin, John E. A. Selby, Guy Guelachvili, Štěpán Urban, Noelle A. Scott, L. N. Sinitsa, J.C. Hilico, Geoffrey Duxbury, G. Graner, Laurence S. Rothman, A.M. Smith, Alain Barbe, N. Jacquinet-Husson, B. Bonnet, J. M. Sirota, Semen Mikhailenko, D.A. Newnham, Gordon L. Bjoraker, Claude Camy-Peyret, Jean-Marie Flaud, Alexei A. Chursin, Vl. Golovko, J. Ballard, André Fayt, Olga V. Naumenko, Johannes Orphal, Vl.G. Tyuterev, Cathy Clerbaux, E. Arie, Jean-Paul Champion, Agnes Perrin, Andrei Nikitin, Jean-Michel Hartmann, D. Reuter, Linda R. Brown, Emmanuel Lellouch, Robert R. Gamache, Prasad Varanasi, V. Nemtchinov, Curtis P. Rinsland, N. Fourrié, J. Hillman, Mark Weber, Guillaume Lefèvre, R. H. Tipping, Laboratoire de Météorologie Dynamique (UMR 8539) (LMD), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut national des sciences de l'Univers (INSU - CNRS)-École polytechnique (X)-École des Ponts ParisTech (ENPC)-Centre National de la Recherche Scientifique (CNRS)-Département des Géosciences - ENS Paris, École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL), Laboratoire de Physique moléculaire et applications (LPMA), Université Pierre et Marie Curie - Paris 6 (UPMC)-Centre National de la Recherche Scientifique (CNRS), STFC Rutherford Appleton Laboratory (RAL), Science and Technology Facilities Council (STFC), Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), GSFC Laboratory for Extraterrestrial Physics, NASA Goddard Space Flight Center (GSFC), Jet Propulsion Laboratory (JPL), NASA-California Institute of Technology (CALTECH), Laboratoire de Physique Moleculaire pour l'Atmosphere et l'Astrophysique (LPMAA), Laboratoire de Physique de l'Université de Bourgogne (LPUB), Université de Bourgogne (UB)-Centre National de la Recherche Scientifique (CNRS), V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS), Service d'aéronomie (SA), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Chimie Physique Moléculaire [Bruxelles], Université libre de Bruxelles (ULB), Department of Physics and Applied Physics [Glasgow], University of Strathclyde [Glasgow], Laboratoire de Spectroscopie Moléculaire, Université Catholique de Louvain = Catholic University of Louvain (UCL), Department of Environmental, Earth, and Atmospheric Sciences [Lowell], University of Massachusetts [Lowell] (UMass Lowell), University of Massachusetts System (UMASS)-University of Massachusetts System (UMASS), Department of Physics [Denver], University of Colorado [Denver], Departement de recherche SPAtiale (DESPA), Observatoire de Paris, Stony Brook University [SUNY] (SBU), State University of New York (SUNY), Institute of Environmental Physics [Bremen] (IUP), University of Bremen, Laboratoire de Photophysique Moléculaire (PPM), Université Paris-Sud - Paris 11 (UP11)-Centre National de la Recherche Scientifique (CNRS), NASA Langley Research Center [Hampton] (LaRC), Laboratoire d'Énergétique Moléculaire et Macroscopique, Combustion (EM2C), CentraleSupélec-Centre National de la Recherche Scientifique (CNRS)-Université Paris Saclay (COmUE), Département des Géosciences - ENS Paris, École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Centre National de la Recherche Scientifique (CNRS)-École des Ponts ParisTech (ENPC)-École polytechnique (X)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Pierre et Marie Curie - Paris 6 (UPMC), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Sud - Paris 11 (UP11), and Université Paris Saclay (COmUE)-Centre National de la Recherche Scientifique (CNRS)-CentraleSupélec
Subjects: Physics, [PHYS.PHYS.PHYS-AO-PH]Physics [physics]/Physics [physics]/Atmospheric and Oceanic Physics [physics.ao-ph], Radiation, 010504 meteorology & atmospheric sciences, 0103 physical sciences, Astronomy, 010303 astronomy & astrophysics, 01 natural sciences, Spectroscopy, Atomic and Molecular Physics, and Optics, Spectral line, 0105 earth and related environmental sciences, Web site
Abstract: International audience; The current version GEISA-97 of the computer-accessible database system GEISA (Gestion et Etude des Informations Spectroscopiques Atmosphériques: Management and Study of Atmospheric Spectroscopic Information) is described. This catalogue contains 1,346,266 entries. These are spectroscopic parameters required to describe adequately the individual spectral lines belonging to 42 molecules (96 isotopic species) and located between 0 and 22,656 cm-1. The featured molecules are of interest in studies of the terrestrial as well as the other planetary atmospheres, especially those of the Giant Planets. GEISA-97 contains also a catalog of absorption cross-sections of molecules such as chlorofluorocarbons which exhibit unresolvable spectra. The modifications and improvements made to the earlier edition (GEISA-92) and the data management software are described. GEISA-97 and the associated management software are accessible from the ARA/LMD (Laboratoire de Météorologie Dynamique du CNRS, France) web site: http://ara01.polytechnique.fr/registration.
Published: 1999

50. 2nu3 band of 12CF4 and its simultaneous analysis with nu3

Author: G. Pierre, A. S. Pine, Jean-Paul Champion, Tony Gabard, Andrei Nikitin, Laboratoire de Physique de l'Université de Bourgogne ( LPUB ), Université de Bourgogne ( UB ) -Centre National de la Recherche Scientifique ( CNRS ), Laboratory of Theoretical Spectroscopy [Tomsk] ( LTS ), V.E. Zuev Institute of Atmospheric Optics ( IAO ), Siberian Branch of the Russian Academy of Sciences ( SB RAS ) -Siberian Branch of the Russian Academy of Sciences ( SB RAS ), National Institute of Standards and Technology [Gaithersburg] ( NIST ), Laboratoire de Physique de l'Université de Bourgogne (LPUB), Université de Bourgogne (UB)-Centre National de la Recherche Scientifique (CNRS), Laboratory of Theoretical Spectroscopy [Tomsk] (LTS), V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS)-Siberian Branch of the Russian Academy of Sciences (SB RAS), and National Institute of Standards and Technology [Gaithersburg] (NIST)
Subjects: Physics, [PHYS]Physics [physics], 010304 chemical physics, Sixth order, Overtone band, 010402 general chemistry, 01 natural sciences, Atomic and Molecular Physics, and Optics, 0104 chemical sciences, Formalism (philosophy of mathematics), 0103 physical sciences, Molecule, Physical and Theoretical Chemistry, Atomic physics, Ground state, Spectroscopy
Abstract: A nearly Doppler-limited spectrum of the 2ν 3 band of the 12 CF 4 molecule between 2536.0 and 2599.8 cm −1 was recorded at T = 77 K using difference-frequency laser spectroscopy. The simultaneous analysis of the ground (G.S.), ν 3 = 1, and ν 3 = 2 states was performed using an isolated band model to sixth order in the tetrahedral formalism. Fourteen hundred seventy-five transitions were assigned through J = 35 to the F 2 and E vibrational components of the ν 3 = 2 level. A total of 1864 transition frequencies were fit simultaneously (1000 2ν 3 - G.S. newly assigned transitions together with 575 ν 3 - G.S. and 289 ν 3 - ν 3 transitions already reported in the literature). The ground state constants were improved. Interactions with the ν 3 + 2ν 4 and 4ν 4 bands are proposed to explain some of the discrepancies observed in the 2ν 3 band.
Published: 1995

Catalog

Books, media, physical & digital resources

See catalog results

Searchworks

Select search scope, currently: Articles Catalog books, media & more in Jio Institute collections Articles journal articles & other e-resources

Search

Search Constraints

Refine your results

Search Limiters

Topic

Publication Year Range

Language

Journal

Database

Publisher

51 results on '"Andrei Nikitin"'

Search Results

Catalog

Select search scope, currently: Articles

Catalog

books, media & more in Jio Institute collections

Articles

journal articles & other e-resources