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58. High-resolution infrared study of vinyl acetylene: The ν13 (214 cm−1) and ν18 (304 cm−1) fundamentals

Author

Endres, Christian, Mellau, Georg Ch., Harding, Michael, Martin-Drumel, Marie-Aline, Lichau, Holger, Thorwirth, Sven, Max-Planck-Institut für Extraterrestrische Physik (MPE), Physikalisch-Chemisches Institut, Justus-Liebig-Universität Gießen, Institut für Nanotechnologie, Karlsruher für Technologie Hermann-von-Helmholtz-Plaatz 1 (KIT), Institut des Sciences Moléculaires d'Orsay (ISMO), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Sud - Paris 11 (UP11), I. Physikalisches Institut, Universität zu Köln, and Université Paris-Sud - Paris 11 (UP11)-Centre National de la Recherche Scientifique (CNRS)

Subjects
Butenyne, FTIR, Quantum chemical calculations, Far-IR rotation-vibration, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Vinyl acetylene
Abstract

International audience; The high resolution vibrational spectrum of vinyl acetylene (C2H3CCH) has been investigated in the far infrared region from 180 to 360 cm−1 using the Bruker IFS 120 HR spectrometer at Justus-Liebig-Universität, Gießen, Germany. The two energetically lowest vibrational fundamentals ν13 and ν18 at 214 cm−1 and 304 cm−1, respectively, were measured at a resolution of 0.0016 cm−1. In addition to the fundamental modes, several hot bands originating from either ν13 or ν18 were observed and analyzed. The spectroscopic analysis was supported by high-level quantum-chemical coupled-cluster calculations and also made use of the Automated Spectral Line Assignment Procedure, ASAP, outlined earlier (Martin-Drumel et al., 2015). In addition to the infrared study, so far unpublished millimeter-wave vibrational satellites that were measured in the course of an earlier study of the pure rotational spectrum of vinyl acetylene in its ground vibrational state (Thorwirth and Lichau, 2003) were added to the data set and are reported here for the first time.

Published
2021

59. A highly flexible molecule: The peculiar case of ethynyl isothiocyanate HCCNCS.

Author

Wenhao Sun, Davis, Rebecca L., Thorwirth, Sven, Harding, Michael E., and van Wijngaarden, Jennifer

Subjects
ETHYNYL compounds, SPIN excitations, POTENTIAL energy, ELECTRONIC excitation, FOURIER transform spectroscopy
Abstract

The rotational spectrum of the parent isotopic species of HCCNCS, along with those of three 13 C singly substituted variants and one 34 S minor isotopologue, has been observed with high resolution using Fourier transform microwave spectroscopy from 4 to 26 GHz. Based on the observed spectral pattern and assignment of the 14N nuclear quadrupole hyperfine structure, the geometry of HCCNCS is effectively linear, which is further supported by the observation of ϱ-type doubling for rotational transitions in an excited bending state of the parent HCCNCS. The experimental observations are supported by high level quantum chemical calculations using the coupled-cluster singles and doubles model augmented by a perturbative correction for triple excitations, CCSD(T), level of theory that reveal an extremely shallow potential energy well along the CNC bending angle with a surprising basis set dependence. [ABSTRACT FROM AUTHOR]

Published
2018
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66. An attempt to detect transient changes in Io’s SO₂ and NaCl atmosphere

Author

Roth, Lorenz, Boissier, Jérémie, Moullet, Arielle, Sánchez-Monge, Álvaro, de Kleer, Katherine, Yoneda, Mizuki, Hikida, Reina, Kita, Hajime, Tsuchiya, Fuminori, Blöcker, Aljona, Gladstone, G. Randall, Grodent, Denis, Ivchenko, Nickolay, Lellouch, Emmanuel, Retherford, Kurt D., Saur, Joachim, Schilke, Peter, Strobel, Darrell, and Thorwirth, Sven

Abstract

Io’s atmosphere is predominately SO₂ that is sustained by a combination of volcanic outgassing and sublimation. The loss from the atmosphere is the main mass source for Jupiter’s large magnetosphere. Numerous previous studies attributed various transient phenomena in Io’s environment and Jupiter’s magnetosphere to a sudden change in the mass loss from the atmosphere supposedly triggered by a change in volcanic activity. Since the gas in volcanic plumes does not escape directly, such causal correlation would require a transient volcano-induced change in atmospheric abundance, which has never been observed so far. Here we report four observations of atmospheric SO₂ and NaCl from the same hemisphere of Io, obtained with the IRAM NOEMA interferometer on 11 December 2016, 14 March, 6 and 29 April 2017. These observations are compared to measurements of volcanic hot spots and Io’s neutral and plasma environment. We find a stable NaCl column density in Io’s atmosphere on the four dates. The SO₂ column density derived for December 2016 is about 30% lower compared to the SO₂ column density found in the period of March to April 2017. This increase in SO₂ from December 2016 to March 2017 might be related to increasing volcanic activity observed at several sites in spring 2017, but the stability of the volcanic trace gas NaCl and resulting decrease in NaCl/SO₂ ratio do not support this interpretation. Observed dimmings in both the sulfur ion torus and Na neutral cloud suggest rather a decrease in mass loading in the period of increasing SO₂ abundance. The dimming Na brightness and stable atmospheric NaCl furthermore dispute an earlier suggested positive correlation of the sodium cloud and the hot spot activity at Loki Patara, which considerably increased in this period. The environment of Io overall appears to be in a rather quiescent state, preventing further conclusions. Only Jupiter’s aurora morphology underwent several short-term changes, which are apparently unrelated to Io’s quiescent environment or the relatively stable atmosphere.

Published
2020

67. An attempt to detect transient changes in Io's SO 2 and NaCl atmosphere

Author

Roth, Lorenz, Boissier, Jeremie, Moullet, Arielle, Sánchez-Monge, Álvaro, De Kleer, Katherine, Yoneda, Mizuki, Hikida, Reina, Kita, Hajime, Tsuchiya, Fuminori, Blöcker, Aljona, Randall Gladstone, G, Grodent, Denis, Ivchenko, Nickolay, Lellouch, Emmanuel, Retherford, Kurt, Saur, Joachim, Schilke, Peter, Strobel, Darrell, Thorwirth, Sven, Department of Space and Plasma Physics [Stockholm], KTH School of Electrical Engineering, Royal Institute of Technology [Stockholm] (KTH )-Royal Institute of Technology [Stockholm] (KTH ), Institut de RadioAstronomie Millimétrique (IRAM), Centre National de la Recherche Scientifique (CNRS), NASA Ames Research Center (ARC), Universität zu Köln, California Institute of Technology (CALTECH), Tadano Ltd, Department of Earth and Planetary Sciences [TITECH Tokyo], Tokyo Institute of Technology [Tokyo] (TITECH), Institute of Space and Astronautical Science (ISAS), Japan Aerospace Exploration Agency [Sagamihara] (JAXA), Tohoku University [Sendai], Southwest Research Institute [San Antonio] (SwRI), Laboratoire de Physique Atmosphérique et Planétaire (LPAP), Université de Liège, Laboratoire d'études spatiales et d'instrumentation en astrophysique (LESIA (UMR_8109)), Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire de Paris, Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Université de Paris (UP), and Johns Hopkins University (JHU)

Subjects
[PHYS.PHYS.PHYS-AO-PH]Physics [physics]/Physics [physics]/Atmospheric and Oceanic Physics [physics.ao-ph], Volcanic activity, Magnetospheric variability, [PHYS.PHYS.PHYS-GEO-PH]Physics [physics]/Physics [physics]/Geophysics [physics.geo-ph], Io’s atmospher
Abstract

International audience; Io’s atmosphere is predominately SO that is sustained by a combination of volcanic outgassing and sublimation. The loss from the atmosphere is the main mass source for Jupiter’s large magnetosphere. Numerous previous studies attributed various transient phenomena in Io’s environment and Jupiter’s magnetosphere to a sudden change in the mass loss from the atmosphere supposedly triggered by a change in volcanic activity. Since the gas in volcanic plumes does not escape directly, such causal correlation would require a transient volcano-induced change in atmospheric abundance, which has never been observed so far. Here we report four observations of atmospheric SOand NaCl from the same hemisphere of Io, obtained with the IRAM NOEMA interferometer on 11 December 2016, 14 March, 6 and 29 April 2017. These observations are compared to measurements of volcanic hot spots and Io’s neutral and plasma environment. We find a stable NaCl column density in Io’s atmosphere on the four dates. The SO column density derived for December 2016 is about 30% lower compared to the SO column density found in the period of March to April 2017. This increase in SO from December 2016 to March 2017 might be related to increasing volcanic activity observed at several sites in spring 2017, but the stability of the volcanic trace gas NaCl and resulting decrease in NaCl/SO ratio do not support this interpretation. Observed dimmings in both the sulfur ion torus and Na neutral cloud suggest rather a decrease in mass loading in the period of increasing SO abundance. The dimming Na brightness and stable atmospheric NaCl furthermore dispute an earlier suggested positive correlation of the sodium cloud and the hot spot activity at Loki Patara, which considerably increased in this period. The environment of Io overall appears to be in a rather quiescent state, preventing further conclusions. Only Jupiter’s aurora morphology underwent several short-term changes, which are apparently unrelated to Io’s quiescent environment or the relatively stable atmosphere.

Published
2020

70. High resolution study of the ν2 and ν5 rovibrational fundamental bands of thionyl chloride: Interplay of an evolutionary algorithm and a line-by-line analysis.

Author

Roucou, Anthony, Dhont, Guillaume, Cuisset, Arnaud, Martin-Drumel, Marie-Aline, Thorwirth, Sven, Fontanari, Daniele, and Meerts, W. Leo

Abstract

The ν2 and ν5 fundamental bands of thionyl chloride (SOCl2) were measured in the 420 cm-1-550 cm-1 region using the FT-far-IR spectrometer exploiting synchrotron radiation on the AILES beamline at SOLEIL. A straightforward line-by-line analysis is complicated by the high congestion of the spectrum due to both the high density of SOCl2 rovibrational bands and the presence of the ν2 fundamental band of sulfur dioxide produced by hydrolysis of SOCl2 with residual water. To overcome this difficulty, our assignment procedure for the main isotopologues 32S16O35Cl2 and 32S16O35Cl37Cl alternates between a direct fit of the spectrum, via a global optimization technique, and a traditional line-by-line analysis. The global optimization, based on an evolutionary algorithm, produces rotational constants and band centers that serve as useful starting values for the subsequent spectroscopic analysis. This work helped to identify the pure rotational submillimeter spectrum of 32S16O35Cl2 in the v2 = 1 and v5 = 1 vibrational states of Martin-Drumel et al. [J. Chem. Phys. 144, 084305 (2016)]. As a by-product, the rotational transitions of the v4 = 1 far-IR inactive state were identified in the submillimeter spectrum. A global fit gathering all the microwave, submillimeter, and far-IR data of thionyl chloride has been performed, showing that no major perturbation of rovibrational energy levels occurs for the main isotopologue of the molecule. [ABSTRACT FROM AUTHOR]

Published
2017
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71. An attempt to detect transient changes in Io’s SO2and NaCl atmosphere

Author

Roth, Lorenz, primary, Boissier, Jeremie, additional, Moullet, Arielle, additional, Sánchez-Monge, Álvaro, additional, de Kleer, Katherine, additional, Yoneda, Mizuki, additional, Hikida, Reina, additional, Kita, Hajime, additional, Tsuchiya, Fuminori, additional, Blöcker, Aljona, additional, Gladstone, G. Randall, additional, Grodent, Denis, additional, Ivchenko, Nickolay, additional, Lellouch, Emmanuel, additional, Retherford, Kurt D., additional, Saur, Joachim, additional, Schilke, Peter, additional, Strobel, Darrell, additional, and Thorwirth, Sven, additional

Published
2020
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86. ISOTOPE INVARIANT FITTING OF GeO AND GeS AND THE 73Ge QUADRUPOLE MOMENT DERIVED FROM SPECTROSCOPY AND QUANTUM CHEMICAL CALCULATIONS

Author

Thorwirth, Sven, primary, McCarthy, Michael, additional, Schlemmer, Stephan, additional, Puzzarini, Cristina, additional, Gauss, Jﾟrgen, additional, Stopkowicz, Stella, additional, Engel, Franziska, additional, Kreuter, Florian, additional, McGuire, Brett, additional, Martin-Drumel, Marie-Aline, additional, and Lee, Kelvin, additional

Published
2019
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92. Descendant of the X-ogen carrier and a 'mass of 69': infrared action spectroscopic detection of HC3O+ and HC3S+.

Author

Thorwirth, Sven, Harding, Michael E., Asvany, Oskar, Brünken, Sandra, Jusko, Pavol, Lee, Kin Long Kelvin, Salomon, Thomas, McCarthy, Michael C., and Schlemmer, Stephan

Subjects
*MOLECULAR force constants, *MOLECULAR structure, *FREE electron lasers, *THERMOCHEMISTRY, *ION traps, *OPTICAL parametric oscillators, *LIGHT sources, *INFRARED lasers
Abstract

The carbon chain ions HC 3 O + and HC 3 S + – longer variants of the famous 'X-ogen' line carrier HCO + – have been observed for the first time using two cryogenic 22-pole ion trap apparatus (FELion, Coltrap) and two different light sources: the Free Electron Laser for Infrared eXperiments (FELIX), which was operated between 460 and 2500 cm − 1 , and an optical parametric oscillator operating near 3200 cm − 1 ; signals from both experiments were detected by infrared predissociation action spectroscopy. The majority of vibrational fundamentals were observed for both ions and their wavenumbers compare very favourably with results from high-level anharmonic force field calculations performed here at the coupled-cluster singles and doubles level augmented by a perturbative treatment of triple excitations, CCSD(T). As the action scheme employed here probes the Ne-tagged weakly bound variants, Ne–HC 3 O + and Ne–HC 3 S + , corresponding calculations of these systems were also performed. Differences in the structures and molecular force fields between the bare ions and their Ne-tagged complexes are found to be very small. [ABSTRACT FROM AUTHOR]

Published
2020
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93. Descendant of the X-ogen carrier and a 'mass of 69': infrared action spectroscopic detection of HC3O+ and HC3S+.

Author

Thorwirth, Sven, Harding, Michael E., Asvany, Oskar, Brünken, Sandra, Jusko, Pavol, Lee, Kin Long Kelvin, Salomon, Thomas, McCarthy, Michael C., and Schlemmer, Stephan

Subjects
MOLECULAR force constants, MOLECULAR structure, FREE electron lasers, THERMOCHEMISTRY, ION traps, OPTICAL parametric oscillators, LIGHT sources, INFRARED lasers
Abstract

The carbon chain ions HC 3 O + and HC 3 S + – longer variants of the famous 'X-ogen' line carrier HCO + – have been observed for the first time using two cryogenic 22-pole ion trap apparatus (FELion, Coltrap) and two different light sources: the Free Electron Laser for Infrared eXperiments (FELIX), which was operated between 460 and 2500 cm − 1 , and an optical parametric oscillator operating near 3200 cm − 1 ; signals from both experiments were detected by infrared predissociation action spectroscopy. The majority of vibrational fundamentals were observed for both ions and their wavenumbers compare very favourably with results from high-level anharmonic force field calculations performed here at the coupled-cluster singles and doubles level augmented by a perturbative treatment of triple excitations, CCSD(T). As the action scheme employed here probes the Ne-tagged weakly bound variants, Ne–HC 3 O + and Ne–HC 3 S + , corresponding calculations of these systems were also performed. Differences in the structures and molecular force fields between the bare ions and their Ne-tagged complexes are found to be very small. [ABSTRACT FROM AUTHOR]

Published
2020
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94. Microwave Detection of Sulfoxylic Acid (HOSOH)

Author

Crabtree, Kyle N., Martinez, Oscar, Barreau, Lou, Thorwirth, Sven, and McCarthy, Michael C.

Abstract

Sulfoxylic acid (HOSOH), a chemical intermediate roughly midway along the path between highly reduced (H2S) and highly oxidized sulfur (H2SO4), has been detected using Fourier transform microwave spectroscopy and double resonance techniques, guided by new high-level CCSD(T) quantum-chemical calculations of its molecular structure. Rotational spectra of the two most stable isomers of HOSOH, the putative ground state with C2symmetry and the low-lying Csrotamer, have been measured to high precision up to 71 GHz, allowing accurate spectroscopic parameters to be derived for both isomers. HOSOH may play a role in atmospheric and interstellar chemistry, and the present work provides the essential data to enable remote sensing and/or radioastronomical searches for these species. Spectroscopic characterization of HOSOH suggests that other transient intermediates in the oxidation of SO2to H2SO4may be amenable to laboratory detection as well.

Published
2024
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95. Detection of Nitrogen-Protonated Nitrous Oxide HNNO+by Rotational Spectroscopy

Author

McCarthy, Michael C., Martinez, Oscar, Crabtree, Kyle N., Lattanzi, Valerio, Novick, Stewart E., and Thorwirth, Sven

Abstract

The rotational spectrum of nitrogen-protonated nitrous oxide (\ce{HNNO+}), an isomer whose existence was first inferred from kinetic studies more than 30 years ago, has now been detected by Fourier transform microwave spectroscopy, guided by new high-level coupled-cluster calculations of its molecular structure. From high-resolution measurements of the hyperfine splitting in its fundamental rotational transition, the rotational constant ($B+C$)/2 and the quadrupole tensor element $\chi_{aa}$(N) for both nitrogen atoms have been precisely determined. The derived constants agree well with quantum-chemical calculations here and others in the literature. The $\chi_{aa}$(N) values for the two isomers of protonated nitrous oxide are qualitatively consistent with the valence bond description of \ce{H\bond{-}N\bond{=}N+\bond{=}O} for the electronic structure of the nitrogen-protonated form and \ce{N\bond{#}N+\bond{-}O\bond{-}H} for the oxygen-protonated form. \ce{HNNO+} is found to be 2-4 times less abundant than \ce{NNOH+} under a range of experimental conditions, as might be expected because this metastable isomer is known to be only $\sim$6~kcal mol$^{-1}$ less stable than ground state \ce{NNOH+} from kinetic measurements by Ferguson and co-workers.

Published
2024
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96. High-Resolution Spectroscopy of C3around 3 μm

Author

Krieg, Jürgen, Lutter, Volker, Endres, Christian P., Keppeler, Imke H., Jensen, Per, Harding, Michael E., Vázquez, Juana, Schlemmer, Stephan, Giesen, Thomas F., and Thorwirth, Sven

Abstract

We report on the detection of the (1001) ← (0000) vibrational band of gas-phase C3and the two of its mono 13C substituted isotopologs in the infrared region around 3200 cm–1. Additionally, the associated hot band (1111) ← (0110) has been assigned for the parent isotopolog. Spectra have been recorded using a supersonic jet spectrometer with a laser ablation source in combination with a continuous-wave optical parametric oscillator as radiation source. High-level quantum-chemical ab initio calculations have been performed and used to assist the assignment. A combined fit for the vibrational states of C3found in this study has been done together with previously reported high-resolution data to increase the accuracy of the molecular parameters, especially for the ground state. The vibrational energies are 3260.126, 3205.593, and 3224.751 cm–1for the (1001) state of C3, 12C13C12C, and 13C12C12C, respectively. The (1111) state of C3has been found to be at 3330.509 cm–1.

Published
2024
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97. High-resolution double resonance action spectroscopy in ion traps: vibrational and rotational fingerprints of CH2NH2+.

Author

Markus, Charles R., Thorwirth, Sven, Asvany, Oskar, and Schlemmer, Stephan

Abstract

By applying various action spectroscopic techniques in a 4 K cryogenic ion trap instrument, protonated methanimine, CH2NH2+, has been investigated by high-resolution rovibrational and pure rotational spectroscopy for the first time. In total, 39 rovibrational transitions within the fundamental band of the ν2 symmetric C–H stretch were measured around 3026 cm−1, which were used to predict pure rotational transition frequencies of CH2NH2+ in the ground vibrational state. Based on these predictions, nine rotational transitions were observed between 109 and 283 GHz using a novel double resonance method, which significantly improved the sensitivity of the rotational measurements. This double resonance method consists of rotational excitation followed by vibrational excitation, which is finally detected as a dip in the number of CH2NH2+–He complexes formed in the 4 K He bath of the trap. The new measurements and the derived predictions of pure rotational transitions will enable the first radio-astronomical search for CH2NH2+. [ABSTRACT FROM AUTHOR]

Published
2019
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