207 results on '"Laurent Manceron"'
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2. FIRST ANALYSIS OF THE ν1 BAND OF HNO3 AT 3551.766 CM−1
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Agnes Perrin, Geoffrey Toon, F. Kwabia Tchana, P. Roy, raymond armante, and Laurent Manceron
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- 2022
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Catalog
3. Analysis of High-Resolution Spectra of SiF 4 Combination Bands
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Mariia Merkulova, Vincent Boudon, and Laurent Manceron
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- 2022
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4. The rotational spectrum of HD broadened by H2 at temperatures between 100 – 296 K
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Keeyoon Sung, Edward H. Wishnow, Brian J. Drouin, Laurent Manceron, Marine Verseils, D. Chris Benner, and Conor A. Nixon
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Radiation ,Spectroscopy ,Atomic and Molecular Physics, and Optics - Published
- 2023
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5. Nitrogen-Broadening Parameters for Atmospheric Spectra Modelling of the ν
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Nawel, Dridi, Vincent, Boudon, Mbaye, Faye, and Laurent, Manceron
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The infrared absorption of the ν
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- 2021
6. The 5.8 µm absorption bands for nitric acid (H14N16O3): line positions and intensities for the ν2 band at 1709.567 cm−1 and for its first associated hot bands (ν2+ν9−ν9, ν2+ν7−ν7, ν2+ν6−ν6)
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F. Kwabia-Tchana, Pascale Roy, G. C. Toon, A. Perrin, D. Doizi, R. Armante, and Laurent Manceron
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Materials science ,010504 meteorology & atmospheric sciences ,Biophysics ,Analytical chemistry ,Condensed Matter Physics ,01 natural sciences ,010309 optics ,chemistry.chemical_compound ,chemistry ,Absorption band ,Nitric acid ,0103 physical sciences ,Physical and Theoretical Chemistry ,Absorption (electromagnetic radiation) ,Molecular Biology ,0105 earth and related environmental sciences ,Line (formation) - Abstract
This paper is the second of two back-to-back works, whose goal was to generate a more accurate linelist for the 5.8 µm absorption band of HNO3. Here, we report improved line positions and intensiti... more...
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- 2021
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7. First analysis of the ν 2 +ν 7 and ν 2 +ν 9 and ν 2 +ν 6 combination bands of HNO 3 : evidence of perturbations due to large amplitude OH torsion in the 2 1 9 1 excited state
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R. Armante, Laurent Manceron, A. Perrin, F. Kwabia-Tchana, D. Doizi, Pascale Roy, 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), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL), 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), 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 de Paris (UP), Synchrotron SOLEIL, L'Orme des Merisiers, Saint-Aubin BP 48, 91192 Gif-sur-Yvette Cedex, France., CEA- Saclay (CEA), Commissariat à l'énergie atomique et aux énergies alternatives (CEA), École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS-PSL), 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), Synchrotron SOLEIL (SSOLEIL), Centre National de la Recherche Scientifique (CNRS), and ANR-19-CE29-0013,QUASARS,Spectroscopie quantitative pour la télédétection atmosphérique : des mesures simultanées IR/THz à la télédétection satellitaire(2019) more...
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Materials science ,010504 meteorology & atmospheric sciences ,Biophysics ,OH large amplitude torsional splitting ,010402 general chemistry ,01 natural sciences ,chemistry.chemical_compound ,Nitric acid ,Molecular Physics HITRAN ,[CHIM]Chemical Sciences ,Physical and Theoretical Chemistry ,Molecular Biology ,0105 earth and related environmental sciences ,Line (formation) ,[PHYS]Physics [physics] ,GEISA ,Torsion (mechanics) ,HNO3 ,Condensed Matter Physics ,0104 chemical sciences ,nitric acid ,Amplitude ,chemistry ,Excited state ,[SDE]Environmental Sciences ,HITRAN ,Atomic physics - Abstract
International audience; This paper is the first of two back-to-back works, whose goal is to update the existing line positions and intensities spectroscopic parameters for the 5.8 µm region of nitric acid in the HITRAN or GEISA spectroscopic databases. This first study is devoted to the generation of first linelists for the ν2+ν9-ν9, ν2+ν7-ν7 and ν2+ν6-ν6 hot bands in the 5.8 µm region, whereas the second study will concern the positions and intensities for the ν2 band centred at 1709.567 cm−1. High-resolution Fourier transform spectra were recorded in the 5.8 µm and in the 4.2–4.6 µm spectral ranges. The identification of the ν2+ν9, ν2+ν7 and ν2+ν6 bands of HNO3 at 2165.0036, 2285.9657 and 2351.216 cm−1, respectively, was performed, and several assignments were confirmed by searching for ν2+ν9-ν9 and ν2+ν7-ν7 transitions within those of ν2 at 5.8 µm. Both ν2+ν6 and ν2+ν9 bands are highly perturbed. Surprisingly, both ν2+ν9 and ν2+ν9-ν9 bands exhibit large amplitude torsional splittings of ∼0.043 cm−1. This is presumed to be due to the existence of an anharmonic resonance that couples together the 2191 energy levels with those of a dark state involving high excitation in the ν9 large amplitude OH torsional mode. more...
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- 2021
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8. High-resolution infrared and millimeter-wave spectroscopy of CH35Cl3: The v2=v6=1 combination level
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Adina Ceausu–Velcescu, Laurent Manceron, Helmut Beckers, Pierre Ghesquiere, and Petr Pracna
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Radiation ,Spectroscopy ,Atomic and Molecular Physics, and Optics - Published
- 2022
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9. The 2020 edition of the GEISA spectroscopic database
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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) more...
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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). more...
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- 2021
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10. Measurement and modeling of self-broadening coefficients of the ν3 and 2ν3-ν3 bands of methyl chloride
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Maud Rotger, Laurent Manceron, N. Maaroufi, Hassen Aroui, N. Dridi, Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Spectroscopie Dynamique Moléculaire [Tunis] (LSDM-ENSIT), Ecole Nationale Supérieure d'ingénieurs de Tunis (ENSIT), Université de Tunis-Université de Tunis, Synchrotron SOLEIL (SSOLEIL), Centre National de la Recherche Scientifique (CNRS), 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) more...
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[PHYS]Physics [physics] ,Physics ,Radiation ,010504 meteorology & atmospheric sciences ,Fourier transform spectrometers ,Fourier transform spectra ,01 natural sciences ,Chloride ,Atomic and Molecular Physics, and Optics ,Fourier transform spectroscopy ,Spectral line ,Dipole ,[MATH.MATH-MP]Mathematics [math]/Mathematical Physics [math-ph] ,medicine ,[CHIM]Chemical Sciences ,Wavenumber ,Isotopologue ,Atomic physics ,ComputingMilieux_MISCELLANEOUS ,Spectroscopy ,0105 earth and related environmental sciences ,medicine.drug - Abstract
High-resolution Fourier Transform spectra have been recorded at room temperature in the frequency region around 13 µm using a high-resolution Fourier transform spectrometer (Bruker IFS 125-HR). Transitions of both 12CH335Cl and 12CH337Cl isotopologues belonging to the P, Q and R branches of the ν3 and 2ν3-ν3 parallel bands have been analyzed to retrieve self-broadening coefficients using a multispectrum fitting procedure that allowed to fit simultaneously the whole set of the experimental spectra recorded at seven pressures of CH3Cl ranging from 1.02 to 10.24 mbar. Line positions were also derived using a wavenumber calibration performed by the frequencies of OCS transitions. About 2028 lines with 2 ≤ J ≤ 59 and 2 ≤ K ≤ 13 have been studied. The rotational J and K dependencies of the self-broadening coefficients have been clearly observed and modeled using a second-order empirical polynomial. The average accuracy of the line parameters has been estimated to be about 4 and 5% for the ν3 and 2ν3-ν3 bands, respectively. Using the Robert and Bonamy formalism with parabolic and exact trajectory models, these coefficients were calculated, showing the predominance of the dipole-dipole interaction. The J and K rotational dependencies are consistent with the measured data. The predicted values confirm that the use of the exact trajectory model does not improve the predicted linewidths for a molecule with a large dipole moment such as CH3Cl. more...
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- 2019
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11. NEW LINE POSITIONS ANALYSIS OF THE ν3 BANDS OF 35ClNO2 AND 37ClNO2 AROUND 370 <span cla
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Laurent Manceron, F. Kwabia Tchana, Anusanth Anantharajah, Johannes Orphal, and Jean-Marie Flaud
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Physics ,Line (text file) ,Span (engineering) ,Molecular physics - Published
- 2021
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12. HIGH-RESOLUTION ANALYSIS OF THE 83.3 μm TORSIONAL BANDS OF THE ClONO2 MOLECULE
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F. Kwabia Tchana, Johannes Orphal, Laurent Manceron, Jean-Marie Flaud, and Anusanth Anantharajah
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- 2021
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13. DETAILED ANALYSIS OF THE INFRARED SPECTRUM OF SiF4: AN UPDATE
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Vincent Boudon and Laurent Manceron
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- 2021
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14. Revised assignments of the v4=1 vibrational level of CH35Cl3: The ν4 and ν4-ν3 rovibrational bands with remarkable clustering effects
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Adina Ceausu-Velcescu, Laurent Manceron, Helmut Beckers, Pierre Ghesquiere, and Petr Pracna
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Radiation ,Spectroscopy ,Atomic and Molecular Physics, and Optics - Published
- 2022
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15. The new nitrogen dioxide (NO2) linelist in the GEISA database and first identification of the ν1+2ν3-ν3 band of 14N16O2
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Pascal Roy, F. Kwabia-Tchana, Laurent Manceron, Agnes Perrin, D. Doizi, J. M. Flaud, R. Armante, 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-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), 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), Ligne AILES, Synchrotron SOLEIL, Synchrotron SOLEIL (SSOLEIL), 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-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité), Commissariat à l'énergie atomique et aux énergies alternatives (CEA), ANR-19-CE29-0013,QUASARS,Spectroscopie quantitative pour la télédétection atmosphérique : des mesures simultanées IR/THz à la télédétection satellitaire(2019), 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 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 de Paris (UP) more...
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Materials science ,010402 general chemistry ,computer.software_genre ,01 natural sciences ,Electron spin-rotation resonances ,Fourier transform spectroscopy ,chemistry.chemical_compound ,14 N 16 O 2 ,HITRAN ,0103 physical sciences ,[CHIM]Chemical Sciences ,Nitrogen dioxide ,Physical and Theoretical Chemistry ,Spectroscopy ,[PHYS]Physics [physics] ,010304 chemical physics ,Database ,GEISA ,Atomic and Molecular Physics, and Optics ,0104 chemical sciences ,Identification (information) ,chemistry ,[SDE]Environmental Sciences ,Vibration-rotation resonances ,computer - Abstract
International audience; The new nitrogen dioxide (NO 2) linelist in the GEISA database and first identification of the ν 1 +2ν 3-ν 3 band of
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- 2020
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16. Line list of 12CH4 in the 4300–4600 cm−1 region
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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] more...
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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 ). more...
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- 2020
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17. O2- and N2-broadening parameters in the ν3 and 2ν3-ν3 bands of methyl chloride
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Hassen Aroui, N. Dridi, O. Ben Fathallah, Maud Rotger, Laurent Manceron, Laboratoire de Spectroscopie Dynamique Moléculaire [Tunis] (LSDM-ENSIT), Ecole Nationale Supérieure d'ingénieurs de Tunis (ENSIT), Université de Tunis-Université de Tunis, Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), 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), ligne AILES, Synchrotron SOLEIL (SSOLEIL), and Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS) more...
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Voigt profile ,[PHYS]Physics [physics] ,Radiation ,Materials science ,010504 meteorology & atmospheric sciences ,Spectrometer ,Analytical chemistry ,chemistry.chemical_element ,Laser ,01 natural sciences ,Nitrogen ,Atomic and Molecular Physics, and Optics ,Synchrotron ,Spectral line ,Fourier transform spectroscopy ,law.invention ,Beamline ,chemistry ,law ,[CHIM]Chemical Sciences ,Spectroscopy ,ComputingMilieux_MISCELLANEOUS ,0105 earth and related environmental sciences - Abstract
In this paper, we report high-resolution measurements of oxygen and nitrogen pressure-broadening coefficients for ro-vibrational transitions in the ν3 and 2ν3-ν3 bands of methyl chloride (CH335Cl and CH337Cl). We present the first high-resolution measurement of oxygen broadening coefficients for the CH3Cl, along with an extensive determination of the nitrogen broadening coefficients in the ν3 band which complements the measurements made by diode laser spectrometer in previous works. For the 2ν3-ν3 band, the oxygen and nitrogen broadening coefficients are measured here for the first time. The results have been obtained by analyzing fourteen spectra with a mono-spectrum non-linear least squares fitting of Voigt profile using data recorded at 295 K at the AILES beamline of the SOLEIL Synchrotron facility using a Bruker IF125HR Fourier transform spectrometer. Broadening coefficients of 1793 and 1732 lines in both bands of both isotopes of CH3Cl for O2 and N2 buffer gases respectively have been retrieved. The rotational dependences of these coefficients have been modeled using an empirical model, which reproduces the measured data with a difference of about 6 %. Using the measured values of O2- and N2-broadenings, we derived the Air-broadening coefficients. Finally, comparisons with previous works are performed. more...
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- 2020
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18. Line intensity parameters in the ν3 and 2ν3-ν3 bands of methyl chloride in the 13 µm region
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Maud Rotger, Laurent Manceron, F. Hmida, Hassen Aroui, N. Dridi, Laboratoire de Spectroscopie Dynamique Moléculaire [Tunis] (LSDM-ENSIT), Ecole Nationale Supérieure d'ingénieurs de Tunis (ENSIT), Université de Tunis-Université de Tunis, Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), Ligne AILES, and Synchrotron SOLEIL more...
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Physics ,[PHYS]Physics [physics] ,Radiation ,010504 meteorology & atmospheric sciences ,Transition dipole moment ,Quantum number ,01 natural sciences ,Atomic and Molecular Physics, and Optics ,Hot band ,Fourier transform spectroscopy ,Spectral line ,Dipole ,[CHIM]Chemical Sciences ,Atomic physics ,Absorption (electromagnetic radiation) ,Spectroscopy ,ComputingMilieux_MISCELLANEOUS ,0105 earth and related environmental sciences ,Line (formation) - Abstract
We performed the systematic measurements of line intensities of ro-vibrational absorption transitions of the ν3 and 2ν3-ν3 parallel bands of 12CH335Cl and 12CH337Cl isotopes. The spectra were recorded in the spectral region between 650 and 800 cm−1 with a high-resolution Fourier transform spectrometer. A mono-spectrum fitting technique was used to fit a series of seven spectra at pressures of CH3Cl ranging from 1.02 to 10.24 mbar to retrieve line intensities of 2385 transitions of the two isotopic species. The measured line intensities are discussed in relation to rotational quantum numbers, and used to derive the square of the transition dipole moments for each line. The analysis of these moments allows us to derive a consistent set of line intensity parameters, such as vibrational transition moments, band intensities as well as Herman-Wallis coefficients for both bands. The results of the ν3 band are in satisfactory agreement with previous works and present databases, but a larger discrepancy (≈ 30%) is observed for the 2ν3-ν3 hot band. more...
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- 2020
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19. DETAILED ANALYSIS OF THE INFRARED SPECTRUM OF SiF4: AN UPDATE
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Vincent Boudon and Laurent Manceron
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Materials science ,Infrared ,Computational physics - Published
- 2020
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20. HIGH-RESOLUTION ANALYSIS OF THE 83.3 μm TORSIONAL BANDS OF THE ClONO2 MOLECULE
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F. Kwabia Tchana, Jean-Marie Flaud, Johannes Orphal, Laurent Manceron, and Anusanth Anantharajah
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High resolution analysis ,Materials science ,Molecule ,Molecular physics ,Small molecule - Published
- 2020
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21. NEW LINE POSITIONS ANALYSIS OF THE ν3 BANDS OF 35ClNO2 AND 37ClNO2 AROUND 370 cm−1
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F. Kwabia Tchana, Laurent Manceron, Anusanth Anantharajah, Johannes Orphal, and Jean-Marie Flaud
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Physics ,Optics ,business.industry ,Line (text file) ,business - Published
- 2020
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22. A new Setup for probing condensed matter in the Far IR to THz ranges at sub-Kelvin temperatures on the AILES beamline at SOLEIL
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Jean-Blaise Brubach, Thomas Souske, Sophie de Brion, Laurent Manceron, Marine Verseils, Pascale Roy, Tongtong Lyu, Benjamin Langerome, Kelly Rader, Synchrotron SOLEIL (SSOLEIL), Centre National de la Recherche Scientifique (CNRS), Magnétisme et Supraconductivité (MagSup), Institut Néel (NEEL), Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA), 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) more...
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Physics ,[PHYS]Physics [physics] ,sub-Kelvin temperatures ,Terahertz radiation ,business.industry ,synchrotron radiation ,IR and THz spectroscopies ,Solid-state ,Synchrotron radiation ,02 engineering and technology ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,adiabatic demagnetization refrigeration ,01 natural sciences ,Atomic and Molecular Physics, and Optics ,Electronic, Optical and Magnetic Materials ,010309 optics ,Optics ,Beamline ,0103 physical sciences ,Reflection (physics) ,User Facility ,0210 nano-technology ,business - Abstract
International audience; Synopsis A new spectroscopic setup for sub-K solid state measurements at the open user facility AILES @SOLEIL is described. An example of a measurement of transmission and reflection in the 10 to 600 cm-1 range is presented.. more...
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- 2020
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23. Synchrotron radiation and long path cryogenic cells: New tools and results for modelling chlorinated compounds absorption in the 8-12µm atmospheric window
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Laurent Manceron
- Abstract
Anusanth Anantharajaha, Fridolin Kwabia Tchanaa, Jean-Marie Flauda , Pascale Royb and Laurent Manceronb,ca- Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA), UMR CNRS 7583, Université de Paris et Université Paris-Est Créteil, Institut Pierre Simon Laplace, 61 Avenue du Général de Gaulle, 94010 Créteil Cedex, France. b- Synchrotron SOLEIL, AILES Beamline, L’Orme des Merisiers, Saint-Aubin F-91192, France. c- Sorbonne Université, CNRS, MONARIS, UMR 8233, 4 place Jussieu, F-75005 Paris, France. Nitryl chloride (ClNO2) and Chlorine Nitrate are molecules of great interest for atmospheric chemistry since these are produced by heterogeneous reactions, in the marine troposphere, between NaCl sea-salt aerosols or ClO and gaseous N2O5 [1,2], and on polar stratospheric clouds, between N2O5 and solid HCl [3,4]. Many high-resolution spectroscopic studies in the microwave and mid-infrared regions are available. However, these molecules present low-lying vibrational levels and thus numerous hot bands in the regions of the NOx stretching and bending mode absorptions in the 8-12 µm atmospheric transparency window which could serve for remote sensing and quantification of these species.Fourier Transform Spectrometry is a useful technique to observe broad band high resolution spectra (0.001 cm-1) of these molecules and a significant advantage is gained by combining interferometry with the high brightness of a synchrotron source [5]. At SOLEIL we have developed specific instrumentation to study such reactive molecules and a few results concerning chlorine-containing compounds will be presented.B. J. Finlayson-Pitts, M. J. Ezell, and J. N. Pitts Jr, Nature 337, 241-244 (1989). W. Behnke, V. Scheer, and C. Zetzsch, J. Aerosol Sci. 24, 115-116 (1993). . M. A. Tolbert, M. J. Rossi, and D. M. Golden, Science 240, 1018-1021 (1988). M. T. Leu, Geophys. Res. Lett. 15, 851-854 (1988). J-M. Flaud, A. Anantharajah, F. Kwabia Tchana, L. Manceron, J. Orphal, G. Wagner, and M. Birk, J Quant Spectrosc Radiat Transf 224, 217-221 (2019). more...
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- 2020
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24. Line intensities and self-broadening coefficients of methyl chloride in the 10 µm region
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O. Fathallah, N. Dridi, Laurent Manceron, Maud Rotger, Hassen Aroui, Laboratoire de Spectroscopie Dynamique Moléculaire [Tunis] (LSDM-ENSIT), Ecole Nationale Supérieure d'ingénieurs de Tunis (ENSIT), Université de Tunis-Université de Tunis, Synchrotron SOLEIL (SSOLEIL), Centre National de la Recherche Scientifique (CNRS), Groupe de spectrométrie moléculaire et atmosphérique (GSMA), and Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS) more...
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Physics ,[PHYS]Physics [physics] ,Radiation ,010504 meteorology & atmospheric sciences ,Transition dipole moment ,Quantum number ,01 natural sciences ,Atomic and Molecular Physics, and Optics ,Spectral line ,Fourier transform spectroscopy ,Dipole ,[CHIM]Chemical Sciences ,Isotopologue ,Atomic physics ,Absorption (electromagnetic radiation) ,Spectroscopy ,ComputingMilieux_MISCELLANEOUS ,0105 earth and related environmental sciences ,Line (formation) - Abstract
We performed the first systematic measurements of line intensities and pressure broadening coefficients of ro-vibrational absorption transitions of the ν6 perpendicular band of CH335Cl and CH337Cl isotopologues. The spectra were recorded in the spectral region between 920 and 1130 cm−1 with a high-resolution Fourier transform spectrometer. A multi-pressure fitting technique was used to fit a series of seven spectra at pressures of CH3Cl ranging from 1.02 to 10.24 mbar to derive these parameters for about 2132 transitions with 1 ≤ J ≤ 55 and 0 ≤ K ≤ 12. The line intensities were discussed as a function of the rotational quantum numbers, and were used to derive the transition dipole moments squared for each line. The analysis of these moments allows us to derive a consistent set of line intensity parameters such as vibrational transition moments, band intensity as well as Herman-Wallis coefficients. The results were found to be in satisfactory agreement with databases and with low resolution measurements of band intensity. The rotational dependencies of the self-broadening coefficients have been clearly observed and modeled using an empirical polynomial law. The average accuracies have been estimated to be around 4 and 5% for line intensities and self-broadening coefficients respectively. more...
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- 2020
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25. New line positions analysis of the 2 ν 1 and ν 1 + ν 3 bands of NO 2 at 3637.848 and 2906.070 cm −1
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F. Kwabia Tchana, Laurent Manceron, Agnes Perrin, 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), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL), 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), 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 de Paris (UP), École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS-PSL), and 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) more...
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Manceron ,Molecular Physics ,Biophysics ,Kwabia-Tchana ,14N16O2 ,010402 general chemistry ,01 natural sciences ,Electron spin-rotation resonances ,Fourier transform spectroscopy ,Laboratoire de Météorologie Dynamique ,symbols.namesake ,0103 physical sciences ,Fermi resonan ,[CHIM]Chemical Sciences ,Physical and Theoretical Chemistry ,Molecular Biology ,IPSL Ecole Polytechnique ,ComputingMilieux_MISCELLANEOUS ,Line (formation) ,Nitrogen dioxide ,Physics ,[PHYS]Physics [physics] ,LISA ,010304 chemical physics ,Molecular Physics Perrin ,Coriolis resonances ,Condensed Matter Physics ,L ,0104 chemical sciences ,Fourier transform ,Absorption band ,symbols ,SOLEIL ,Atomic physics ,Perrin A - Abstract
Using a high-resolution Fourier transform spectrum recorded at SOLEIL for a rather large value of the (pressure × path length) product a new investigation of the very weak 2ν 1 absorption band of n... more...
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- 2020
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26. Analysis and modeling of combination bands of sulfur hexafluoride 32 SF 6 based on global fits. Update of the SHeCaSDa database
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V. Madhur, Cyril Richard, Mbaye Faye, Laurent Manceron, H. Ke, Vincent Boudon, 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), Ligne AILES, Synchrotron SOLEIL, 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) more...
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Infrared spectroscopy ,Tensorial formalism ,010402 general chemistry ,computer.software_genre ,Combination bands ,01 natural sciences ,Hot band ,Spectral line ,chemistry.chemical_compound ,0103 physical sciences ,Physical and Theoretical Chemistry ,Spectroscopy ,Physics ,010304 chemical physics ,Database ,Rotational–vibrational spectroscopy ,Sulfur hexafluoride ,Atomic and Molecular Physics, and Optics ,0104 chemical sciences ,[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry ,Greenhouse gases ,chemistry ,13. Climate action ,computer ,Spectroscopic database update - Abstract
International audience; Sulfur hexafluoride is a powerful greenhouse gas of industrial origin. Remotesensing detection of this heavy species requires a detailed knowledge of its infrared absorption spectra that features many hot bands at room temperature. It is thus necessary to study many of its rovibrational levels which are implied in such hot band transitions. Based on our previous results reporting global fits of many rovibrational bands [M. Faye at al., J. Quant. Spectrosc. Radiat. Transfer 190, 38-47 (2017)], we present here detailed analyses of three combination bands, namely ν 1 + ν 4 , ν 2 + ν 6 and ν 5 + ν 6. The ν 2 + ν 6 combination band has been already investigated some years ago, but the present analysis represents a strong improvement; the two other bands are analyzed in detail for the first time. The results contribute to improve the simulation of hot bands in the strongly absorbing ν 3 and ν 4 regions and they have been used to update the SHeCaSDa database (http://vamdc.icb.cnrs.fr/PHP/shecasda.php). more...
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- 2020
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27. On Line Measurement of Organic Iodine During a Severe Nuclear Accident
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Mouheb Chebbi, A. Perrin, J. Vander Auwera, D. Doizi, Laurent Manceron, and F. Kwabia Tchana
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Fission products ,photoacoustic spectroscopy ,010308 nuclear & particles physics ,Nuclear engineering ,gas chromatography ,Physics ,QC1-999 ,methyl iodide ,01 natural sciences ,severe accident ,monitoring ,Containment ,0103 physical sciences ,fission products ,Environmental science ,010306 general physics - Abstract
A severe nuclear accident may induce a dramatic dissemination of radioactive species into the environment. In that respect, improving the nuclear safety remains an important challenge to improve the society acceptability towards this energy. A solution may consist on implementing robust and reliable measurement systems operating near the Containment Venting Systems (CVS). These devices should be able to provide real time monitoring of the emitted fission products (FPs) in the course of a hypothetical accidental sequence. In the present study, a peculiar attention was devoted to iodine species (namely CH3I) measurement by complementary techniques (photoacoustic spectroscopy and gas chromatography). The most important results will be described here. more...
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- 2020
28. High-resolution spectroscopy and analysis of the ν3, ν4 and 2ν4 bands of SiF4 in natural isotopic abundance
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Laurent Manceron, Vincent Boudon, Cyril Richard, 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), 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), Synchrotron SOLEIL (SSOLEIL), and Centre National de la Recherche Scientifique (CNRS) more...
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Physics ,Isotopologues ,Radiation ,Line positions ,010504 meteorology & atmospheric sciences ,Overtone ,Resolution (electron density) ,Infrared spectroscopy ,Tensorial formalism ,Molecular spectroscopy database ,Natural abundance ,High-resolution infrared spectroscopy ,01 natural sciences ,Molecular physics ,Atomic and Molecular Physics, and Optics ,[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry ,Dipole ,Excited state ,Isotopologue ,Spectroscopy ,Sulfur tetrafluoride ,Line intensities ,0105 earth and related environmental sciences - Abstract
Silicon tetrafluoride (SiF4) is a trace component of volcanic gases. However, a better knowledge of spectroscopic parameters is needed for this molecule in order to derive accurate concentrations. This motivated FTIR measurements with high-spectral resolution (0.001 cm − 1 ) and an extensive study of its infrared absorption bands, including the fundamentals and overtone and combinations. We present here a detailed analysis and modeling of the strongly absorbing ν3and ν4 fundamental bands, for the three isotopologues in natural abundance: 28SiF4 (92.23 %), 29SiF4 (4.67 %) and 30SiF4 (3.10 %). It includes a global fit with consistent parameter sets for the ground and excited states. In particular, all existing rotational line data have been included. The 2ν4 band of 28SiF4 could also be analyzed in detail. A first fit of the dipole moment derivative for the ν3 band for 28SiF4 has been performed, along with two independent estimates of the integrated band intensity; the results are consistent with literature values, around 690 km/mol. The isotopic dependence of band centers and Coriolis parameters has also been studied. TFSiCaSDa, a new database of cross sections and calculated lines for the ν3 band of SiF4, has been set up. more...
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- 2020
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29. High-Resolution spectroscopy and analysis of the fundamental modes of 28SiF4. Accurate experimental determination of the Si−F bond length
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Vincent Boudon, Laurent Manceron, and Cyril Richard
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Physics ,Infrared spectroscopy ,Synchrotron radiation ,Rotational–vibrational spectroscopy ,Atomic and Molecular Physics, and Optics ,Spectral line ,Bond length ,chemistry.chemical_compound ,chemistry ,Silicon tetrafluoride ,Molecule ,Physical and Theoretical Chemistry ,Atomic physics ,Spectroscopy - Abstract
Silicon tetrafluoride (Si F 4 ) is a trace component of volcanic gases and is gaining industrial importance. However, a better knowledge of spectroscopic parameters is needed for this molecule in order to derive accurate concentrations. Following a previous reinvestigation of the ν 3 and ν 4 fundamentals (Richard et al. 2021), we have undertaken an extensive high-resolution study of its infrared absorption bands. We present here an update of this study. It features the recording of new far-infrared spectra, taking advantage of synchrotron radiation, and a global fit giving a consistent parameter set for the ground and fundamental states of 28 Si F 4 , now including the v 1 = 1 and v 2 = 1 states, by adding to the global analysis the newly measured ν 2 , ν 1 − ν 4 , and ν 4 − ν 2 bands near 264, 412, and 125 cm−1, respectively. Nearly 20 000 assigned lines pertaining to seven distinct rovibrational bands were fitted with an excellent accuracy (global standard deviation of 0.296). This allows us to obtain an accurate experimental value for the Si − F bond length, r e ( SiF 4 ) = 1 . 5516985 ( 30 ) A. Some new band intensity estimates allow us to update our Si F 4 calculated spectroscopic database. more...
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- 2022
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30. First analysis of the ν3+ν5 combination band of SF6 observed at Doppler-limited resolution and effective model for the ν3+ν5-ν5 hot band
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Mbaye Faye, Vincent Boudon, Laurent Manceron, Michel Loete, and Pascal Roy
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Physics ,010304 chemical physics ,010504 meteorology & atmospheric sciences ,Atmospheric models ,Infrared spectroscopy ,Synchrotron radiation ,01 natural sciences ,7. Clean energy ,Atomic and Molecular Physics, and Optics ,Spectral line ,Hot band ,Sulfur hexafluoride ,chemistry.chemical_compound ,Far infrared ,chemistry ,13. Climate action ,0103 physical sciences ,Physical and Theoretical Chemistry ,Atomic physics ,Spectroscopy ,Optical path length ,0105 earth and related environmental sciences - Abstract
Sulfur hexafluoride is a greenhouse gas with a long lifetime in the atmosphere and an important tracer for air mass circulation atmospheric models. The IR spectrum of this heavy species, however, features many hot bands at room temperature (at which only 30% of the molecules lie in the ground vibrational state), especially those originating from the lowest, v 6 and v 5 = 1 vibrational states. Using a cryogenic long path cell with variable optical path length and temperatures regulated between 168 and 163 K, coupled to Synchrotron Radiation and a high resolution interferometer, Doppler-limited spectra of the very weak ν 3 + ν 5 band near 1450 cm−1 have been recorded. Low temperature was used to limit the presence of hot bands and simplify the rotational structure. The spectrum has been analyzed thanks to the XTDS software package. Combining with the results obtained previously on the weak difference bands in the far infrared region involving the v 5 = 1 states, we are thus able to use the tensorial model to propose a spectroscopic parameter set for modelling the strong ν 3 + ν 5 - ν 5 hot band. The model constitutes a coherent set of molecular parameters and enable spectral simulation for atmospheric sounding. Test simulations at different temperatures and in nitrogen broadened conditions are presented and compared with new experimental cross section data for the absorption region relevant for atmospheric quantification. more...
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- 2018
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31. First high resolution analysis of the ν3 band of the 36SF6 isotopologue
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Vincent Boudon, Michel Loete, Laurent Manceron, Mbaye Faye, and Pascal Roy
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Physics ,High resolution analysis ,010304 chemical physics ,010504 meteorology & atmospheric sciences ,Fourier transform spectrometers ,01 natural sciences ,Atomic and Molecular Physics, and Optics ,Computational physics ,symbols.namesake ,Formalism (philosophy of mathematics) ,0103 physical sciences ,symbols ,Isotopologue ,Physical and Theoretical Chemistry ,Hamiltonian (quantum mechanics) ,Doppler effect ,Spectroscopy ,0105 earth and related environmental sciences - Abstract
The ν 3 band of the 36 SF 6 isotopologue has been recorded in natural abundance (0.02%) at 153 K-temperature with doppler limited resolution, using a Fourier transform spectrometer. For the first time, the high resolution analysis of this band is performed thanks to the Dijon tensorial formalism model. The effective Hamiltonian parameters are determined and the interest of studying rare SF 6 isotopologues is discussed. more...
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- 2018
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32. Line intensities and self-broadening coefficients of CH3I in the region of ν5 and ν3+ν6 bands
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A. Boughdiri, Maud Rotger, O. Ben Fathallah, Laurent Manceron, Hassen Aroui, and F. Hmida
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Voigt profile ,Physics ,Radiation ,Transition dipole moment ,Table (information) ,Quantum number ,Atomic and Molecular Physics, and Optics ,Synchrotron ,Spectral line ,law.invention ,Beamline ,law ,Atomic physics ,Spectroscopy ,Line (formation) - Abstract
Systematic measurements of self-broadening coefficients for 992 transitions in the ν5 and ν3+ν6 perpendicular bands of CH3I up to the quantum numbers 3 ≤ J ≤ 52 and 0 ≤ K ≤ 12 have been performed for the first time using a mono-spectrum fitting technique utilizing a Voigt profile. Our previous line intensity measurements [Boughdiri, et al., JQSRT 221 (2018) 147-154] are also extended using new spectra recorded at room temperature at five pressures from 1.15 to 9.98 mbar using the Bruker IFS125HR Fourier Transform spectrometer at the AILES beamline of the SOLEIL Synchrotron facility. The measured absolute intensities were used to derive the transition dipole moment squared for each line, the band intensities as well as the Herman–Wallis coefficients. The rotational dependences of the self-broadening coefficients have been clearly observed and modeled. The data were compared with previous works. The results are given as supplementary data table for a possible use in atmospheric and industrial applications. more...
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- 2021
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33. First far-infrared high-resolution analysis of the ν2 and ν4 bands of phosgene 35Cl2CO and 35Cl37ClCO
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Walter J. Lafferty, Jean-Marie Flaud, M. Ndao, A. Perrin, F. Kwabia Tchana, and Laurent Manceron
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Physics ,010304 chemical physics ,010504 meteorology & atmospheric sciences ,Spectrometer ,Resolution (electron density) ,Biophysics ,Synchrotron radiation ,Condensed Matter Physics ,01 natural sciences ,symbols.namesake ,Experimental uncertainty analysis ,Fourier transform ,Far infrared ,Distortion ,0103 physical sciences ,symbols ,Isotopologue ,Physical and Theoretical Chemistry ,Atomic physics ,Molecular Biology ,0105 earth and related environmental sciences - Abstract
A Fourier transform spectrum of phosgene (Cl2CO) has been recorded in the 17.3-μm spectral region at a temperature of 180 K and at a resolution of 0.00102 cm−1 using a Bruker IFS125HR spectrometer coupled to synchrotron radiation, leading to the observation of the ν2 and ν4 vibrational bands of the two isotopologues 35Cl2CO and 35Cl37ClCO. The corresponding upper-state ro-vibrational levels were fit using a Hamiltonian model accounting for the A-type Coriolis interaction linking the rotational levels of the 21 and 41 vibrational states. In this way, it was possible to reproduce the upper-state ro-vibrational levels to within the experimental uncertainty, i.e. ∼0.30 × 10−3 cm−1. Very accurate rotational and centrifugal distortion and interaction constants were derived from the fit, together with the following band centres: ν0(ν2, 35Cl2CO) = 572.526299(30) cm−1, ν0(ν4, 35Cl2CO) = 582.089026(30) cm−1, ν0(ν2, 35Cl37ClCO) = 568.951791(35) cm−1 and ν0(ν4, 35Cl37ClCO) = 581.758279(35) cm−1. more...
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- 2017
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34. Line position analysis of the (ν9,ν7,ν3) bending triad of SO2F2 using the C2vTop Data System
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Hassen Aroui, B. Grouiez, Maud Rotger, Vincent Boudon, Laurent Manceron, and F. Hmida
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Physics ,010504 meteorology & atmospheric sciences ,Infrared ,Extrapolation ,Rotational–vibrational spectroscopy ,010501 environmental sciences ,Tetrahedral symmetry ,01 natural sciences ,Atomic and Molecular Physics, and Optics ,Synchrotron ,law.invention ,Nuclear magnetic resonance ,law ,Physical and Theoretical Chemistry ,Spectral resolution ,Atomic physics ,Root-mean-square deviation ,Spectroscopy ,Group theory ,0105 earth and related environmental sciences - Abstract
Sulfuryl fluoride (SO2F2) is of a fundamental interest due to its nearly tetrahedral symmetry, making it, thereby, an intermediate case between spherical and asymmetric-top molecules. It is also a widely-used insecticide and an atmospheric pollutant. A new high-resolution infrared spectrum of the ( ν 9 , ν 7 , ν 3 ) bending triad of SO2F2 in the 550 cm−1 region has been recorded at 165 K with a spectral resolution of 0.00102 cm−1 at the AILES beamline of the SOLEIL Synchrotron. Analysis has been performed in the O ( 3 ) ⊃ T d ⊃ C 2 v group chain using a specific model and programs based on tensorial formalism, group theory and vibrational extrapolation method. This model is adapted to the case of XY2Z2 asymmetric-top molecules with C 2 v symmetry developed by Rotger et al. (2002). This approach enables studying any rovibrational band or polyad with a systematic development of all rovibrational interactions. A total of 6058 IR lines has been assigned and fitted in position with a global root mean square deviation (RMS) of 0.484 × 10−3 cm−1. This result improves the previous analyses performed by Burger et al. (2002) and Rotger et al. (2006). more...
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- 2017
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35. First infrared high resolution analysis of the ν5 band of phosgene 37Cl2CO
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F. Kwabia Tchana, Laurent Manceron, M. Ndao, A. Perrin, and Jean-Marie Flaud
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Physics ,010504 meteorology & atmospheric sciences ,Spectrometer ,Infrared ,Synchrotron radiation ,Rotational–vibrational spectroscopy ,01 natural sciences ,Atomic and Molecular Physics, and Optics ,010309 optics ,symbols.namesake ,Fourier transform ,Experimental uncertainty analysis ,Nuclear magnetic resonance ,0103 physical sciences ,symbols ,Isotopologue ,Physical and Theoretical Chemistry ,Atomic physics ,Hamiltonian (quantum mechanics) ,Spectroscopy ,0105 earth and related environmental sciences - Abstract
A Fourier transform spectrum of phosgene (Cl2CO) has been recorded in the 11.8 μm spectral region at low temperature and at a resolution of 0.00102 cm−1 using a Bruker IFS125HR spectrometer coupled to synchrotron radiation leading to the observation of the ν5 vibrational band of the isotopologue 37Cl2CO. The corresponding upper state rovibrational levels were fit using a Watson-type Hamiltonian. In this way it was possible to reproduce the upper state rovibrational levels almost to within the experimental uncertainty i.e. ∼0.50 × 10−3 cm−1. Very accurate rotational and centrifugal distortion constants were derived from the fit together with the following band center: ν0 (ν5, 37Cl2CO) = 848.970769 (20) cm−1. more...
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- 2018
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36. Oxygen broadening and shift coefficients in the ν6 band of methyl iodide (12CH3I) at room temperature
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S. Galalou, F. Kwabia Tchana, J. Vander Auwera, Y. Attafi, Hassen Aroui, A. Perrin, D. Doizi, A. Ben Hassen, Laurent Manceron, L.A. Géologie, Pétrologie et Géochimie, Université de Liège, Service d'immunohémathologie pédiatrique, Centre National de Greffe de la Moëlle osseuse Tunis (CNGMO), Ecole Supérieure des Sciences et Techniques [Tunis] (ESSTT), Ecologie fonctionnelle et écotoxicologie des agroécosystèmes (ECOSYS), Institut National de la Recherche Agronomique (INRA)-AgroParisTech, De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies (MONARIS), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Centre National de la Recherche Scientifique (CNRS)-Université Pierre et Marie Curie - Paris 6 (UPMC), and CEA-Direction de l'Energie Nucléaire (CEA-DEN) more...
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Polynomial ,Materials science ,Absorption spectroscopy ,Infrared ,Analytical chemistry ,Physique atomique et moléculaire ,01 natural sciences ,Spectral line ,Methyl iodide ,010309 optics ,chemistry.chemical_compound ,Path length ,CH3I ,O2-broadening and shift coefficients ,0103 physical sciences ,Chimie ,010306 general physics ,Air broadening coefficients ,Spectroscopy ,ComputingMilieux_MISCELLANEOUS ,Radiation ,Rotational–vibrational spectroscopy ,Atomic and Molecular Physics, and Optics ,3. Good health ,[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry ,Spectroscopie [électromagnétisme, optique, acoustique] ,chemistry ,high-resolution Fourier transform spectroscopy ,J and K dependence ,Order of magnitude - Abstract
In this study we report the high-resolution measurements of oxygen pressure- broadening and pressure-induced shift coefficients for rovibrational transitions in the ν6 band of methyl iodide (12CH3I), centered at 892.918 cm–1. The results were obtained by analyzing fourteen high-resolution room temperature laboratory absorption spectra with a mono-spectrum non-linear least squares fitting of Voigt profiles. The data were recorded with the Bruker IF125HR Fourier transform spectrometer located at the LISA facility in Créteil, using a White type cell with a path length of 564.9 cm and total pressures up to 295 hPa. The measured oxygen-broadening coefficients range from 0.0648 to 0.1207 cm–1atm–1 at 295 K. The measured shift coefficients were all negative and varied between −0.00044 and −0.04984 cm–1atm–1. The average accuracy on the measured O2-broadening coefficients and pressure shift coefficients was estimated to about 4% and 11%, respectively. The O2-broadening coefficients obtained in the present work are compared with values reported in the literature for the ν5 band of CH3I, showing a satisfactory agreement with an average difference of about 8%. The shift coefficients are compared with values reported in the literature for the ν6 band of CH3F-Ar system, exhibiting the same order of magnitude and trend. The J and K rotational dependences of the O2-broadening coefficients have been observed and the latter modeled using empirical polynomial expansions. On average, the empirical expression reproduces the measured O2-broadening coefficients to within 3%. Using the measured broadening coefficients of the CH3I-O2 and CH3I-N2 [Attafi et al. J Quant Spectrosc Radiat Transf 231 (2019) 1–8] systems, we produced CH3I-air broadening coefficients, ranging from 0.0783 to 0.1385 cm–1atm–1 at 295 K. The present results and the data already available should be valuable not only for predicting the CH3I infrared spectrum in the atmosphere, but also for verifying theoretical calculations of pressure-broadening and pressure-shift coefficients in the ν6 region of methyl iodide spectra., SCOPUS: ar.j, info:eu-repo/semantics/published more...
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- 2019
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37. Terahertz coherent synchrotron radiation: ultrafast characterization and control at Synchrotron SOLEIL
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F. Ribeiro, Eléonore Roussel, Pascal Roy, Clement Evain, C. Szwaj, Serge Bielawski, Nicolas Hubert, J.-B. Brubach, Marie Labat, J. Rodriguez, Marie-Agnès Tordeux, Laurent Manceron, and M. Le Parquier
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Physics ,Optics ,business.industry ,law ,Terahertz radiation ,Thz radiation ,Feedback control ,Synchrotron radiation ,business ,Ultrashort pulse ,Synchrotron ,Characterization (materials science) ,law.invention - Abstract
We present recent results on the characterization and control of the coherent terahertz pulses emitted by synchrotron radiation facilities. We first show novel ultrafast single-shot measurements techniques now allow these sources to be fully characterized in a pulse-by-pulse basis [1]. Then we present a novel feedback method that enables the dynamics of these sources to be fully controlled [2]. This opens the way to novel sources of stable THz radiation, and to high repetition-rate spectroscopic applications. more...
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- 2019
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38. Self and N2 collisional broadening of rovibrational lines in the ν6 band of methyl iodide (12CH3I) at room temperature: The J and K dependence
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Y. Attafi, D. Doizi, A. Perrin, Hassen Aroui, J. Vander Auwera, A. Ben Hassen, Laurent Manceron, F. Kwabia Tchana, Ecole Supérieure des Sciences et Techniques [Tunis] (ESSTT), De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies (MONARIS), Centre National de la Recherche Scientifique (CNRS)-Université Pierre et Marie Curie - Paris 6 (UPMC), Service d'Etudes du Comportement des Radionucléides (SECR), Département de Physico-Chimie (DPC), CEA-Direction de l'Energie Nucléaire (CEA-DEN), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction de l'Energie Nucléaire (CEA-DEN), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, Service de Chimie Quantique et Photophysique, Université Libre de Bruxelles [Bruxelles] (ULB), Ecologie fonctionnelle et écotoxicologie des agroécosystèmes (ECOSYS), Institut National de la Recherche Agronomique (INRA)-AgroParisTech, Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), and Université libre de Bruxelles (ULB) more...
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Range (particle radiation) ,Radiation ,Materials science ,010504 meteorology & atmospheric sciences ,Fourier transform spectrometers ,Analytical chemistry ,Infrared spectroscopy ,Rotational–vibrational spectroscopy ,01 natural sciences ,Atomic and Molecular Physics, and Optics ,Spectral line ,[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry ,chemistry.chemical_compound ,chemistry ,Polynomial expansion ,Spectroscopy ,ComputingMilieux_MISCELLANEOUS ,0105 earth and related environmental sciences ,Methyl iodide ,Line (formation) ,Sciences exactes et naturelles - Abstract
Following our recent study devoted to measurements of intensities of rovibrational lines in the ν6 band of methyl iodide (12CH3I) centered at 892.918 cm−1, room temperature infrared spectra of methyl iodide diluted in nitrogen at fourteen total pressures between 20 and 300 hPa have been recorded using the Fourier transform spectrometer Bruker IF125HR located at the LISA facility in Creteil. Three hundred and forty six N2-broadening coefficients of methyl iodide rovibrational lines have been measured in the 824–951 cm−1 spectral range using mono-spectrum non-linear least squares fitting of Voigt profiles. Pressure-induced line shifts were not needed to fit the spectra to the noise level and line mixing effects could be neglected. Six hundred and eight self-broadening coefficients have also been measured in the same spectral range using the pure methyl iodide spectra recorded in our previous work. The measured self-broadening coefficients range from 0.1460 to 0.3786 cm−1 atm−1 and the N2-broadening coefficients range from 0.0723 to 0.1481 cm−1 atm−1 at 295 K. The average accuracy on the measured self- and N2-broadening coefficients was estimated to 3%. Comparisons with measurements reported in the literature for the ν5 band of CH3I shows a satisfactory agreement with average differences of 7% and 4% for the self- and N2-broadening coefficients, respectively. The J and K rotational dependences of these coefficients have been observed and the latter modeled using an empirical polynomial expansion. On average, the empirical expression reproduces the measured self- and N2-broadening coefficients to within 3% and 4%, respectively. The data obtained in the present work represent a significant contribution to the determination of broadening coefficients of CH3I and complement the list of line positions and intensities generated in our previous work, thus providing useful spectroscopic information for atmospheric remote sensing and industrial detection of CH3I. more...
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- 2019
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39. HIGH-RESOLUTION INFRARED SPECTRA AND ANALYSES OF SiF4
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Laurent Manceron and Vincent Boudon
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Materials science ,Analytical chemistry ,Infrared spectroscopy ,High resolution - Published
- 2019
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40. Line positions and intensities in the ν2 fundamental band of sulfuryl fluoride using the C2 top data system
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Hassen Aroui, Maud Rotger, F. Hmida, B. Grouiez, T. Cours, Vincent Boudon, Laurent Manceron, Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), 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), Laboratoire Interdisciplinaire Carnot de Bourgogne (LICB), Université de Bourgogne (UB)-Centre National de la Recherche Scientifique (CNRS), and Ecole Supérieure des Sciences et Techniques [Tunis] (ESSTT) more...
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Physics ,Radiation ,010504 meteorology & atmospheric sciences ,Infrared ,Infrared spectroscopy ,01 natural sciences ,Atomic and Molecular Physics, and Optics ,Synchrotron ,law.invention ,[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry ,chemistry.chemical_compound ,symbols.namesake ,Dipole ,Beamline ,chemistry ,law ,Quasi-spherical top molecules, tensorial formalism, molecular spectroscopy, lineintensities, sulfuryl fluoride ,symbols ,Sulfuryl fluoride ,Atomic physics ,Spectroscopy ,Hamiltonian (quantum mechanics) ,ComputingMilieux_MISCELLANEOUS ,0105 earth and related environmental sciences - Abstract
New experimental high-resolution Fourier-Tansform infrared spectra of the infrared active fundamental ν2 band of sulfuryl fluoride SO2F2, have been recorded at a temperature of 193 K and at resolution of 0.00102 cm − 1 at the AILES (Advanced Infrared Line Exploited for Spectroscopy) beamline of the SOLEIL (Source Optimisee de Lumiere d’Energie intermediaire du LURE) Synchrotron facility. A detailed analysis has been performed both in line positions and intensities with the C2vTDS (Top Data System) program suite, based on the tensorial formalism developed in Dijon for quasi-spherical top molecules. The effective Hamiltonian was developed up to fourth order. The parameter of the effective dipole moment operator has been determined using the wavefunctions of the effective Hamiltonian operator. 2407 line positions have been measured with global root mean square deviation of about 0.19 × 10 − 3 cm − 1 . Using 71 lines intensities, we estimate the uncertainty on calculated line intensities to 10%. To the extent of our knowledge, this is the first time that an absolute intensity analysis has been carried out for sulfuryl fluoride. more...
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- 2019
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41. Improved line list of 12CH4 in the 3760–4100 cm−1 region
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Keeyoon Sung, A.A. Rodina, Andrei V. Nikitin, Vl.G. Tyuterev, Ludovic Daumont, Laurent Manceron, X. Thomas, S.A. Tashkun, Michael Rey, 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), De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies (MONARIS), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Ligne AILES, Synchrotron SOLEIL, Jet Propulsion Laboratory (JPL), NASA-California Institute of Technology (CALTECH), QUAMER laboratory , Tomsk State University, and Tomsk State University [Tomsk] more...
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010504 meteorology & atmospheric sciences ,Ab initio ,Infrared spectroscopy ,вращательно-вибрационные состояния ,поглощение инфракрасного излучения ,01 natural sciences ,Standard deviation ,Spectral line ,Line list ,symbols.namesake ,[CHIM]Chemical Sciences ,[MATH]Mathematics [math] ,метан ,Spectroscopy ,ComputingMilieux_MISCELLANEOUS ,0105 earth and related environmental sciences ,Physics ,[PHYS]Physics [physics] ,Radiation ,Atomic and Molecular Physics, and Optics ,Dipole ,[SDE]Environmental Sciences ,symbols ,HITRAN ,Atomic physics ,Hamiltonian (quantum mechanics) ,гамильтонианы - Abstract
Eight spectra of normal samples of CH4 in the 3760–4100 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 100 K and very low sample pressures, which was used for low-J line position identification. Line positions and intensities were retrieved by least squares curve-fitting procedures and analyzed using the effective Hamiltonian and the effective dipole. A new measured line list contains positions and intensities for 9000 features. Quantum assignments were made for more than 3500 new transitions, which represent ∼95% of the integrated line intensity observed in this region. The resulting list of lines is much more accurate than the list of lines HITRAN 2016. All assigned 5703 line positions were fitted to RMS standard deviations of 0.0018 cm−1. The sum of observed intensities between 3760 and 4100 cm−1 fell within 2% of the predicted value from ab initio variational calculations reported in the TheoReTS database ( http://theorets.univ-reims.fr ; http://theorets.tsu.ru ). more...
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- 2019
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42. High-resolution analysis of the 12.6 µm spectral region of the nitryl chloride ClNO2 molecule
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F. Kwabia Tchana, Johannes Orphal, Manfred Birk, Laurent Manceron, Georg Wagner, Anusanth Anantharajah, Jean-Marie Flaud, Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA (UMR_7583)), 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), 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), Institut für Meteorologie und Klimaforschung (IMK), Karlsruher Institut für Technologie (KIT), DLR Institut für Physik der Atmosphäre (IPA), Deutsches Zentrum für Luft- und Raumfahrt [Oberpfaffenhofen-Wessling] (DLR), 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 Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institute for Meteorology and Climate Research (IMK), and Karlsruhe Institute of Technology (KIT) more...
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Range (particle radiation) ,Radiation ,Materials science ,010504 meteorology & atmospheric sciences ,Chlorine nitrate ,Infrared ,Analytical chemistry ,Resonance ,Fourier transform spectroscopy ,quantum mechanical analysis ,Synchrotron light source ,high resolution spectrum ,01 natural sciences ,Atomic and Molecular Physics, and Optics ,nitryl chloride ,mid infrared ,[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry ,chemistry.chemical_compound ,chemistry ,Molecule ,Total pressure ,Spectroscopy ,Optical path length ,ComputingMilieux_MISCELLANEOUS ,0105 earth and related environmental sciences - Abstract
The 12.6 µm region of nitryl chloride (ClNO2) has been recorded at high resolution (0.00102 cm−1) using a Fourier transform spectrometer and the SOLEIL synchrotron light source. ClNO2 was found during our studies of chlorine nitrate and, after fractional distillations it was introduced into a multipass White cell made of inert materials, with an optical path length of 5.4 m. 320 scans were recorded for the range 600–980 cm−1 at a total pressure of 0.23 hPa and a temperature of 250 K. A thorough analysis of the ν2, 2ν6 and 2ν3 bands of 35ClNO2 and of the ν2 band of 37ClNO2 falling in this region has been carried out using a Hamiltonian model which takes explicitly into account the numerous resonances affecting the ro-vibrational energy levels; especially the C-type Coriolis resonance between the ν2 and the ν3 + ν6 modes. These two modes are only separated by less than 20 cm−1 and are thoroughly mixed. From the fittings, the following band centers were derived: νo(ν2) = 792.761264(60) cm−1, νo(ν3 + ν6) = 775.8923(20) cm−1, νo(2ν3) = 734.183576(20) cm−1 and νo(2ν6) = 819.836727(90) cm−1 for 35ClNO2 and νo(ν2) = 792.258284(30) cm−1 and νo(ν3 + ν6) = 774.6826(30) cm−1 for 37ClNO2 where the uncertainties are one standard deviation. Due to their sharp Q branches falling into an atmospheric “window”, the detection of the ν2 bands might be an advantageous route for future attempts to quantify atmospheric ClNO2, using infrared techniques. more...
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- 2019
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43. High‐Resolution Infrared Synchrotron Investigation of (HCN)2 and a Semi‐Experimental Determination of the Dissociation Energy D0
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Dmytro Mihrin, Laurent Manceron, R. Wugt Larsen, P. W. Jakobsen, A. Voute, Department of Chemistry, Technical University of Denmark, Lyngby, SOLEIL Synchrotron, L'Orme des Merisiers, 91198 Gif-sur-Yvette, France, 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), Technical University of Denmark [Lyngby] (DTU), Synchrotron SOLEIL (SSOLEIL), and Centre National de la Recherche Scientifique (CNRS) more...
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Hydrogen bonding ,Non-Covalent Forces ,Infrared ,Infrared spectroscopy ,Dissociation Energy ,Linear molecular geometry ,02 engineering and technology ,Vibrational zero-point energy ,010402 general chemistry ,01 natural sciences ,7. Clean energy ,Molecular physics ,Article ,Fourier transform spectroscopy ,law.invention ,Infrared synchotron radiation ,Dissociation energy ,law ,Non-covalent forces ,[CHIM]Chemical Sciences ,Physical and Theoretical Chemistry ,Infrared Synchrotron Radiation ,ComputingMilieux_MISCELLANEOUS ,Vibrational Zero-Point Energy ,Physics ,Hydrogen Bonding ,Articles ,Rotational–vibrational spectroscopy ,021001 nanoscience & nanotechnology ,Bond-dissociation energy ,Atomic and Molecular Physics, and Optics ,Synchrotron ,0104 chemical sciences ,Excited state ,0210 nano-technology - Abstract
The high‐resolution infrared absorption spectrum of the donor bending fundamental band ν 61 of the homodimer (HCN)2 has been collected by long‐path static gas‐phase Fourier transform spectroscopy at 207 K employing the highly brilliant 2.75 GeV electron storage ring source at Synchrotron SOLEIL. The rovibrational structure of the ν 61 transition has the typical appearance of a perpendicular type band associated with a Σ–Π transition for a linear polyatomic molecule. The total number of 100 assigned transitions are fitted employing a standard semi‐rigid linear molecule Hamiltonian, providing the band origin ν 0 of 779.05182(50) cm−1 together with spectroscopic parameters for the degenerate excited state. This band origin, blue‐shifted by 67.15 cm−1 relative to the HCN monomer, provides the final significant contribution to the change of intra‐molecular vibrational zero‐point energy upon HCN dimerization. The combination with the vibrational zero‐point energy contribution determined recently for the class of large‐amplitude inter‐molecular fundamental transitions then enables a complete determination of the total change of vibrational zero‐point energy of 3.35±0.30 kJ mol−1. The new spectroscopic findings together with previously reported benchmark CCSDT(Q)/CBS electronic energies [Hoobler et al. ChemPhysChem. 19, 3257–3265 (2018)] provide the best semi‐experimental estimate of 16.48±0.30 kJ mol−1 for the dissociation energy D 0 of this prototypical homodimer., The rotationally resolved infrared spectrum of the hydrogen bond donor bending fundamental transition ν61 of (HCN)2 has been observed by long‐path static gas‐phase Fourier transform spectroscopy at 207 K employing the highly brilliant 2.75 GeV electron storage ring source at Synchrotron SOLEIL. more...
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- 2019
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44. N2-, O2- and Air-broadened half-widths and line shifts of methyl chloride in the 10 µm region
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N. Dridi, Laurent Manceron, Hassen Aroui, Maud Rotger, and O. Ben Fathallah
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Radiation ,Materials science ,010504 meteorology & atmospheric sciences ,Isotope ,Table (information) ,01 natural sciences ,Chloride ,Atomic and Molecular Physics, and Optics ,Spectral line ,Synchrotron ,Fourier transform spectroscopy ,law.invention ,Beamline ,law ,medicine ,Atomic physics ,Spectroscopy ,0105 earth and related environmental sciences ,Line (formation) ,medicine.drug - Abstract
N2- and O2-broadening coefficients were measured at room temperature for 2914 ro-vibrational lines of methyl chloride in the region from 920 to 1140 cm−1 corresponding to the ν6 band, using a high-resolution Fourier transform spectrometer and a mono-spectrum non-linear least squares fitting of Voigt profiles. The spectra were recorded at the AILES beamline of the SOLEIL Synchrotron facility at various mixtures of CH3Cl with N2 or O2 gas. Broadening coefficients were retrieved for the two isotopes of CH3Cl from which we derived the air-broadenings. The rotational dependences of these coefficients were analyzed and modeled first using an empirical model, which reproduces the measurements within of about 5%. Pressure - induced shifts are also measured for about 375 and 418 transitions for O2- and N2-perturbers respectively with no obvious rotational dependence. The average absolute accuracies of the measurements are estimated to be about 7 and 17% for broadening and shift coefficients respectively. Comparisons are performed with previous measurements and next with semi-classical predictions achieved in this work. The entire set of results is given as Supplementary data Table for a use in spectroscopic databases and atmospheric detection. more...
- Published
- 2021
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45. Far-infrared 14NH3 line positions and intensities measured with a FT-IR and AILES beamline, Synchrotron SOLEIL
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John C. Pearson, Shanshan Yu, Laurent Manceron, Olivier Pirali, Fridolin Kwabia Tchana, and Keeyoon Sung
- Subjects
Physics ,010504 meteorology & atmospheric sciences ,Rotational–vibrational spectroscopy ,01 natural sciences ,Atomic and Molecular Physics, and Optics ,Synchrotron ,Spectral line ,law.invention ,Beamline ,Far infrared ,law ,0103 physical sciences ,Isotopologue ,HITRAN ,Physical and Theoretical Chemistry ,Fourier transform infrared spectroscopy ,Atomic physics ,010303 astronomy & astrophysics ,Spectroscopy ,0105 earth and related environmental sciences - Abstract
Extensive measurements of line positions and intensities are reported for the inversion-rotation and rovibrational transitions of 14NH3 in the 50–660 cm−1 region. This study analyzes high-resolution (0.00167 cm−1, unapodized) Fourier-transform spectra of high purity (99.5%) normal ammonia sample obtained using the AILES beamline of Synchrotron SOLEIL. The experimental conditions are designed to study transitions with intensities weaker than 1 × 10−22 cm−1/(molecule cm−2) at room temperature. Line positions and intensities of more than 2830 transitions of 14NH3 are measured and compiled after proper quality control; the features from minor isotopologues (15NH3 and NH2D) and H2O are identified and excluded. Based on the predictions of recent work from the empirical Hamiltonian modeling, systematic quantum assignments are made for 2047 transitions from eight bands including four inversion-rotation (gs, v2, 2v2, and v4) and four ro-vibrational bands (v2–gs, 2v2–v2, v4–v2, and 2v2–v4), as well as covering their ΔK = 3 forbidden transitions. The measured line positions for the assigned transitions are in an excellent agreement (typically better than 0.001 cm−1) with the predictions in a wide range of J and K for all the eight bands. The comparison with the HITRAN 2012 database is also satisfactory, although systematic offsets are seen for transitions with high J and K and those from weak bands. Also we note that out of the eight bands, the 2v2–v4 has not been listed in the HITRAN 2012 database. Differences of 20% are seen between our measured and calculated intensities depending on the bands. For line positions, greater differences are found for some NH3 bands in HITRAN 2012 than recent predictions. Measurements of the individual line positions and intensities are presented for the eight bands, and the final spectroscopic line positions and intensities are compiled as an electronic supplement. more...
- Published
- 2016
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46. First far-infrared high resolution analysis of the 3 band of phosgene 35Cl2CO and 35Cl37ClCO
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Agnes Perrin, M. Ndao, Laurent Manceron, Jean-Marie Flaud, and F. Kwabia Tchana
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Materials science ,010304 chemical physics ,Absorption spectroscopy ,Infrared ,Analytical chemistry ,Rotational–vibrational spectroscopy ,010402 general chemistry ,01 natural sciences ,Atomic and Molecular Physics, and Optics ,Spectral line ,Fourier transform spectroscopy ,0104 chemical sciences ,Nuclear magnetic resonance ,Far infrared ,Excited state ,0103 physical sciences ,Isotopologue ,Physical and Theoretical Chemistry ,Spectroscopy - Abstract
The high-resolution absorption spectra of phosgene (Cl 2 CO) has been recorded at 0.001 cm −1 resolution in the 250–350 cm −1 region by Fourier transform spectroscopy at synchrotron SOLEIL. To reduce the spectral congestion, the spectra have been recorded at low temperature (197 K) using a 93.14 m optical path length cryogenic cell. This enables the first detailed infrared analysis of the ν 3 bands of the 35 Cl 2 CO and 35 Cl 37 ClCO isotopologues of phosgene. Using a Watson-type Hamiltonian, it was possible to reproduce the upper state rovibrational infrared energy levels, together with, for 35 Cl 2 CO, the available microwave data in the 3 1 excited state (Yamamoto et al. 1984) to within their experimental accuracy. In this way, accurate rotational and centrifugal distortion constants together with the following band centers: ν 0 ( ν 3 , 35 Cl 2 CO) = 301.545622(17) cm −1 and ν 0 ( ν 3 , 35 Cl 37 ClCO) = 298.199194(81) cm −1 , were derived for the ν 3 bands of 35 Cl 2 CO and 35 Cl 37 ClCO. more...
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- 2016
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47. The torsional and rotation–torsion spectra of CD2HOH
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F. Kwabia Tchana, Laurent Manceron, Laurent Margulès, Pascal Roy, M. Ndao, J. Barros, Roman A. Motiyenko, and L. H. Coudert
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Physics ,Terahertz radiation ,Torsion (mechanics) ,Kinetic energy ,01 natural sciences ,Molecular physics ,Atomic and Molecular Physics, and Optics ,Spectral line ,Rotational energy ,Amplitude ,Nuclear magnetic resonance ,Far infrared ,Deuterium ,Mathematics::K-Theory and Homology ,0103 physical sciences ,Physical and Theoretical Chemistry ,010306 general physics ,010303 astronomy & astrophysics ,Spectroscopy - Abstract
The torsional and rotation–torsion spectra of the doubly deuterated species of methanol CD2HOH have been analyzed using submillimeter wave, terahertz, and far infrared spectra. 101 torsional subbands, with subband centers ranging from 2.3 to 626 cm−1, were assigned. Analysis of these yielded kinetic energy and hindering potential parameters of the torsional Hamiltonian describing the large amplitude internal rotation of the CD2H methyl group with respect to the hydroxyl group. 3271 rotation and rotation–torsion transitions, involving the 24 torsional levels up to e 1 with 3 ⩽ K ⩽ 10 , were assigned and fitted approximating the rotational energy of each torsional level with a Taylor-type expansion in J ( J + 1 ) . The rotational structure of 48 torsional subbands involving torsional levels higher than e 1 has also been analyzed. In most cases, only the Q branch could be observed and assigned. more...
- Published
- 2016
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48. Line position analysis of the ν 2 band of SO 2 F 2 using the C 2v Top Data System
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Laurent Manceron, B. Grouiez, F. Hmida, M. Faye, Vincent Boudon, Maud Rotger, and Hassen Aroui
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Physics ,010504 meteorology & atmospheric sciences ,business.industry ,Infrared ,Rotational–vibrational spectroscopy ,Molecular spectroscopy ,010402 general chemistry ,01 natural sciences ,Atomic and Molecular Physics, and Optics ,Synchrotron ,0104 chemical sciences ,law.invention ,symbols.namesake ,Formalism (philosophy of mathematics) ,Optics ,Beamline ,law ,Position analysis ,symbols ,Physical and Theoretical Chemistry ,Atomic physics ,Hamiltonian (quantum mechanics) ,business ,Spectroscopy ,0105 earth and related environmental sciences - Abstract
A new high-resolution infrared spectrum of the ν 2 band of SO2F2 centered at 849.46 cm−1 has been recorded with a resolution of 0.00102 cm−1 at the AILES beamline of SOLEIL Synchrotron facility. More than 1600 lines up to Jmax = 41 have been assigned and fitted in line position using a tensorial formalism adapted to the case of XY2Z2 asymmetric molecules developed as an extension of the usual one used for spherical tops (Rotger et al., 2002). The analysis has been performed in the O ( 3 ) ⊃ T d ⊃ C 2 v group chain, thanks to the C2vTDS program suite (Wenger et al., 2005). This approach allows a systematic development of rovibrational interaction to study any polyad of SO2F2 and makes easier global analysis. Compared to a previous study (Merke et al., 2006), the present fit uses less effective Hamiltonian parameters but we assigned lines up to a lower J value. more...
- Published
- 2016
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49. Observation and analysis of the SF6 ν2+ν4−ν5 band: Improved parameters for the v5= 1 state
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Laurent Manceron, Michel Loete, Vincent Boudon, Mbaye Faye, and Pascal Roy
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Physics ,010304 chemical physics ,010504 meteorology & atmospheric sciences ,Spectrometer ,business.industry ,01 natural sciences ,Atomic and Molecular Physics, and Optics ,Spectral line ,Synchrotron ,Hot band ,law.invention ,symbols.namesake ,Optics ,Beamline ,Path length ,law ,0103 physical sciences ,symbols ,Physical and Theoretical Chemistry ,Atomic physics ,business ,Raman spectroscopy ,Spectroscopy ,Optical path length ,0105 earth and related environmental sciences - Abstract
In this paper, we present the high resolution analysis of the weak ν 2 + ν 4 - ν 5 band of SF6 around 735 cm−1. The spectra were recorded on the AILES Beamline at the SOLEIL Synchrotron facility using a cryogenic multipass cell coupled to a Bruker 125HR spectrometer with a maximum resolution of 0.00102 cm−1. For this band, we worked with 4 mbar of SF6 at a temperature of 223 ± 2 K. The optical path length was fixed to 141 m and the spectrum recorded with 0.001 cm−1 of resolution. A new, cold spectrum of the ν 2 + ν 4 band was also collected at 153 K, 15-m path length, and 0.0015 cm−1 resolution. The analysis was performed by using the Dijon group XTDS and SPVIEW software, based on tensorial formalism. We achieved correct simulation and line position assignments of the ν 2 + ν 4 - ν 5 band, by gathering ν 2 + ν 4 data and ν 5 Raman data. We could assign 3553 transition for ν 2 + ν 4 - ν 5 with a standard deviation of 1.292 × 10 - 3 cm−1. This analysis also helped improve the v2 = v4 = 1 level and the v5 = 1 fundamental level v2 = v4 = 1. more...
- Published
- 2016
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50. New analysis of line positions of the ν3 bands of 35ClNO2 and 37ClNO2 around 370 cm−1
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Jean-Marie Flaud, F. Kwabia Tchana, Johannes Orphal, Laurent Manceron, A. Anantharajah, 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), 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), Institute of Meteorology and Climate Research, Karlsruhe Institute of Technology (KIT), his work was supported by the French National program LEFE « Les Enveloppes Fluides et l’Environnement » through the «MEANSPECFORUM » project. It is also funded by the French National program ANR (ANR-19-CE29-0013) through the « QUASARS » project. Soleil Support (project 20180511) is also acknowledged., and ANR-19-CE29-0013,QUASARS,Spectroscopie quantitative pour la télédétection atmosphérique : des mesures simultanées IR/THz à la télédétection satellitaire(2019) more...
- Subjects
[PHYS]Physics [physics] ,Physics ,Line positions ,Radiation ,010504 meteorology & atmospheric sciences ,Synchrotron radiation ,Quantum number ,01 natural sciences ,Atomic and Molecular Physics, and Optics ,ClNO2 ,Isotopomers ,Line list ,symbols.namesake ,Fourier transform ,Nitryl chloride ,symbols ,Radiative transfer ,transform spectroscopy ,Atomic physics ,Hamiltonian (quantum mechanics) ,Far infrared high-resolution Fourier ,Spectroscopy ,Optical path length ,0105 earth and related environmental sciences - Abstract
International audience; A new investigation of the ν3 bands of 35ClNO2 and 37 ClNO2, located around 370 cm−1 has been performed using a high resolution (0.00102 cm−1) Fourier transform spectrum recorded at SOLEIL with highly improved experimental conditions as compared to previous work [Orphal J, Morillon-Chapey M, Klee S, Mellau GC, Winnewisser M. J Mol Spectrosc 1998;190:101–6]: (i) the use of synchrotron radiation which resulted in a better signal-to-noise ratio; (ii) a resolution twice better; (iii) a low temperature (221 K) with an optical path length of 8.16 m, allowing low pressure (0.025 hPa) in the sample leading to a well resolved spectrum. As a consequence, significantly better results than previously were obtained. Thanks to the new experimental conditions, the line assignments were pursued up to higher J and Ka quantum number values, J = 83 and Ka = 44. For both isotopomers, a total of 6331 transitions were reproduced with a root-mean-square deviation of 2 × 10−4 cm−1 using a Watson-type A-reduced Hamiltonian. Improved rotational and centrifugal distortion constants for the ν3 fundamental bands of 35ClNO2 and 37 ClNO2 have been determined. The band centers are 370.1510773(92) cm−1 for the ν3 fundamental band of 35ClNO2 and 364.5218094(96) cm−1 for the ν3 fundamental band of 37ClNO2. The synthetic line list obtained in this study could be interesting for future measurements of ClNO2 in the atmosphere, e.g. using the new space mission FORUM which is one of the concepts chosen by ESA to be developed further and which opens up a new window (150–1400 cm−1 ) for understanding and quantifying the radiative processes, as well as air quality and pollution effects more...
- Published
- 2020
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