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 o calculation of potential energy surfaces and spectroscopic properties of H2S and H3S+

Botschwina, Peter; Zilch, A.; Werner, Hans‐Joachim; Rosmus, P.; Reinsch, Ernst‐Albrecht

doi:10.1063/1.451703

Cited by 35 publications

(16 citation statements)

References 55 publications

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“…A separation of 6.3 MHz between the two lines agrees well with 6.0 MHz for the separation between the K ϭ 0 and 1 lines, predicted from a value of D JK , Ϫ1.499 MHz, by ab initio calculation (13), and their relative intensity also agrees with an expected one: I (K ϭ 0):I (K ϭ 1) ϭ 11:12. The two lines showed similar chemical behavior.…”

Section: Methodssupporting

confidence: 78%

“…Since the rotational constant B 0 of SD 3 ϩ has been precisely determined in the present study, a combination of this constant and the previously determined rotational constants of SH 3 ϩ gives a precise structure. Three fundamental bands of SH 3 ϩ and several vibrationrotation constants were reported (2,3) and well explained by a force field predicted by Botschwina and his collaborators (13) using an ab initio calculation. This was used to calculate the vibration-rotation parameters.…”

Section: Figmentioning

confidence: 89%

“…The upper trace was obtained without a magnetic field, whereas a field of 88 G was applied in recording the lower trace. reported by infrared spectroscopy (14) and predicted by the theoretical study (13) are also shown for comparison. The present molecular constants agree well with those given by infrared spectroscopy and also by the theoretical study.…”

Section: Figmentioning

confidence: 96%

“…Various physical properties have been predicted by many theoretical studies (6 -13). Particularly, equilibrium geometry, vibrational frequencies, force field, and rotational, centrifugal distortion and Coriolis coupling constants were predicted by Botschwina and his collaborators using a highlevel ab initio calculation (13).…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Microwave Spectrum of the SD+3Ion: Molecular Structure

Araki

Ozeki

Saito

1998

Journal of Molecular Spectroscopy

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Section: Methodssupporting

confidence: 78%

Section: Figmentioning

confidence: 89%

Section: Figmentioning

confidence: 96%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Microwave Spectrum of the SD+3Ion: Molecular Structure

Araki

Ozeki

Saito

1998

Journal of Molecular Spectroscopy

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“…In Table 2, we list the transitions targeted for each species, together with their rest frequencies, telescope beam size at the transition frequency, upper and lower state energies, and spontaneous radiative decay rates. All the molecular data presented here were taken directly from the CDMS (Müller et al 2005) line catalog, with the exception of those for the H 3 S + transition; for the latter transition, which is not included in the CDMS catalog, we adopted the frequency measured by Tinti et al (2006), and obtained the radiative decay rate for an assumed dipole moment of 1.731 D (Botschwina et al 1986). …”

Section: Introductionmentioning

confidence: 99%

Sulphur-bearing molecules in diffuse molecular clouds: new results from SOFIA/GREAT and the IRAM 30 m telescope

Neufeld

Godard

Gérin

et al. 2015

A&A

103

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We have observed five sulphur-bearing molecules in foreground diffuse molecular clouds lying along the sight-lines to five bright continuum sources. We have used the GREAT instrument on SOFIA to observe the SH 1383 GHz 2 Π 3/2 J = 5/2 ← 3/2 lambda doublet toward the star-forming regions W31C, G29.96-0.02, G34.3+0.1, W49N and W51, detecting foreground absorption towards all five sources; and the EMIR receivers on the IRAM 30 m telescope at Pico Veleta to detect the H 2 S 1 10 −1 01 (169 GHz), CS J = 2−1 (98 GHz) and SO 3 2 −2 1 (99 GHz) transitions. Upper limits on the H 3 S + 1 0 −0 0 (293 GHz) transition were also obtained at the IRAM 30 m. In nine foreground absorption components detected towards these sources, the inferred column densities of the four detected molecules showed relatively constant ratios, with N(SH)/N(H 2 S) in the range 1.1−3.0, N(CS)/N(H 2 S) in the range 0.32−0.61, and N(SO)/N(H 2 S) in the range 0.08−0.30. The column densities of the sulphur-bearing molecules are very well correlated amongst themselves, moderately well correlated with CH (a surrogate tracer for H 2 ), and poorly correlated with atomic hydrogen. The observed SH/H 2 ratios -in the range 5 to 26 × 10 −9 -indicate that SH (and other sulphur-bearing molecules) account for 1% of the gas-phase sulphur nuclei. The observed abundances of sulphur-bearing molecules, however, greatly exceed those predicted by standard models of cold diffuse molecular clouds, providing further evidence for the enhancement of endothermic reaction rates by elevated temperatures or ion-neutral drift. We have considered the observed abundance ratios in the context of shock and turbulent dissipation region (TDR) models. Using the TDR model, we find that the turbulent energy available at large scale in the diffuse ISM is sufficient to explain the observed column densities of SH and CS. Standard shock and TDR models, however, fail to reproduce the column densities of H 2 S and SO by a factor of about 10; more elaborate shock models -in which account is taken of the velocity drift, relative to H 2 , of SH molecules produced by the dissociative recombination of H 3 S + -reduce this discrepancy to a factor ∼3.

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Ab initio calculation of harmonic vibrational frequencies and intensities of molecules containing atoms of the third period of the periodic table. I. hydrogen sulfide and sulfur dioxide

Bloor

2009

Int. J. Quantum Chem.

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The effect of including polarization functions and electron correlation on ab initio calculations of the geometry, the harmonic vibration frequencies, and vibrational intensities is investigated for H2S and SO2 using GAUSSIAN 86. The starting basis sets were the standard 6-3 1 lGxx and D95 bases. It is found that the first basis set gives good results at the MP2 level for the geometry and frequencies of hydrogen sulfide but is not adequate for the sulfur dioxide geometry. At the MP2 level there is a great improvement in quality of the results for H2S on adding multiple polarization functions to the D95 basis. None of the basis sets used gave good results for the vibrational intensities of H2S. In a preliminary investigation of the use of CI methods for predicting the geometry of SO2 it is found that the results of the CISD and CCD techniques are much better than those obtained by the MP2 procedure.

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A b i n i t i o calculation of potential energy surfaces and spectroscopic properties of H2S and H3S+

Cited by 35 publications

References 55 publications

Microwave Spectrum of the SD+3Ion: Molecular Structure

Microwave Spectrum of the SD+3Ion: Molecular Structure

Sulphur-bearing molecules in diffuse molecular clouds: new results from SOFIA/GREAT and the IRAM 30 m telescope

Ab initio calculation of harmonic vibrational frequencies and intensities of molecules containing atoms of the third period of the periodic table. I. hydrogen sulfide and sulfur dioxide

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