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FTIR synchrotron spectroscopy of the S-H stretching fundamental of the 12CH332SH species of methyl mercaptan.

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Title: FTIR synchrotron spectroscopy of the S-H stretching fundamental of the 12CH332SH species of methyl mercaptan.
Authors: Lees, R. M.1 lees@unb.ca, Xu, Li-Hong1, Twagirayezu, S.2, Perry, D. S.3, Dawadi, M. B.3, Billinghurst, B. E.4
Source: Molecular Physics. Dec2018, Vol. 116 Issue 23/24, p3554-3563. 10p.
Subjects: Synchrotron radiation, Thiols, Fourier transform infrared spectroscopy, Atmospheric chemistry, Vibrational redistribution (Molecular physics), Potential energy, Microwaves
Abstract: The infrared Fourier transform spectrum of the S-H stretching fundamental band of 12CH332SH has been recorded using synchrotron radiation at the far-infrared beamline of the Canadian Light Source in Saskatoon. The S-H stretch is a hybrid band predominantly of perpendicular b-type with a small parallel a-component. With both ΔK = +1 and ΔK = −1 sub-bands present, the assignments are well determined from ground-state combination difference relations. The identified sub-bands access S-H stretching ground torsional substates from K′ = 0-14 for A and E torsional species. The substate origins have been obtained by expanding the term values in J(J + 1) power series, and have been fitted to a simple 6-parameter Fourier Hamiltonian to deduce the torsional energies. The oscillation amplitude of the S-H stretching torsional curves is 0.547 cm−1 compared to 0.653 cm−1 for the ground state, implying an increase on the order of 6.9% in the torsional barrier height. The vibrational wavenumber for the S-H stretch mode is found to be 2603.5 cm−1. [ABSTRACT FROM AUTHOR]
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Abstract:The infrared Fourier transform spectrum of the S-H stretching fundamental band of 12CH332SH has been recorded using synchrotron radiation at the far-infrared beamline of the Canadian Light Source in Saskatoon. The S-H stretch is a hybrid band predominantly of perpendicular b-type with a small parallel a-component. With both ΔK = +1 and ΔK = −1 sub-bands present, the assignments are well determined from ground-state combination difference relations. The identified sub-bands access S-H stretching ground torsional substates from K′ = 0-14 for A and E torsional species. The substate origins have been obtained by expanding the term values in J(J + 1) power series, and have been fitted to a simple 6-parameter Fourier Hamiltonian to deduce the torsional energies. The oscillation amplitude of the S-H stretching torsional curves is 0.547 cm−1 compared to 0.653 cm−1 for the ground state, implying an increase on the order of 6.9% in the torsional barrier height. The vibrational wavenumber for the S-H stretch mode is found to be 2603.5 cm−1. [ABSTRACT FROM AUTHOR]
ISSN:00268976
DOI:10.1080/00268976.2018.1451931