Torsion-rotation structure and quasi-symmetric-rotor behaviour for the CH3SH asymmetric CH3-bending and C-H stretching bands of E parentage

Lees, R. M.; Xu, Li-Hong; Guislain, B. G.; Reid, E. M.; Twagirayezu, S.; Perry, D. S.; Dawadi, M. B.; Thapaliya, B. P.; Billinghurst, B. E.

doi:10.1016/j.jms.2017.06.013

Title: Torsion-rotation structure and quasi-symmetric-rotor behaviour for the CH3SH asymmetric CH3-bending and C-H stretching bands of E parentage

Authors:: Lees, R. M.; Xu, Li-Hong; Guislain, B. G.; Reid, E. M.; Twagirayezu, S.; Perry, D. S.; Dawadi, M. B.; Thapaliya, B. P.; Billinghurst, B. E.

Publication Date:: 2018-01-01

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1495574

Grant/Contract Number:: FG02-90ER14151

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Molecular Spectroscopy

Additional Journal Information:: Journal Name: Journal of Molecular Spectroscopy Journal Volume: 343 Journal Issue: C; Journal ID: ISSN 0022-2852

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Citation Formats


                    Lees, R. M., Xu, Li-Hong, Guislain, B. G., Reid, E. M., Twagirayezu, S., Perry, D. S., Dawadi, M. B., Thapaliya, B. P., and Billinghurst, B. E. Torsion-rotation structure and quasi-symmetric-rotor behaviour for the CH3SH asymmetric CH3-bending and C-H stretching bands of E parentage.  United States: N. p., 2018. 
Web.  doi:10.1016/j.jms.2017.06.013.

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                    Lees, R. M., Xu, Li-Hong, Guislain, B. G., Reid, E. M., Twagirayezu, S., Perry, D. S., Dawadi, M. B., Thapaliya, B. P., & Billinghurst, B. E. Torsion-rotation structure and quasi-symmetric-rotor behaviour for the CH3SH asymmetric CH3-bending and C-H stretching bands of E parentage.  United States.  https://doi.org/10.1016/j.jms.2017.06.013

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                    Lees, R. M., Xu, Li-Hong, Guislain, B. G., Reid, E. M., Twagirayezu, S., Perry, D. S., Dawadi, M. B., Thapaliya, B. P., and Billinghurst, B. E. Mon .  
"Torsion-rotation structure and quasi-symmetric-rotor behaviour for the CH3SH asymmetric CH3-bending and C-H stretching bands of E parentage".  United States.  https://doi.org/10.1016/j.jms.2017.06.013.

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@article{osti_1495574,

  title        = {Torsion-rotation structure and quasi-symmetric-rotor behaviour for the CH3SH asymmetric CH3-bending and C-H stretching bands of E parentage},

  author       = {Lees, R. M. and Xu, Li-Hong and Guislain, B. G. and Reid, E. M. and Twagirayezu, S. and Perry, D. S. and Dawadi, M. B. and Thapaliya, B. P. and Billinghurst, B. E.},

  abstractNote = {},

  doi          = {10.1016/j.jms.2017.06.013},

  journal      = {Journal of Molecular Spectroscopy},

  number       = C,

  volume       = 343,

  place        = {United States},

  year         = {2018},

  month        = {1}

}

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https://doi.org/10.1016/j.jms.2017.06.013

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Cited by: 7 works

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Works referenced in this record:

An internal coordinate model of coupling between the torsion and C–H vibrations in methanol
journal, December 1998

Wang, Xiaoliang; Perry, David S.
The Journal of Chemical Physics, Vol. 109, Issue 24
DOI: 10.1063/1.477777

Interstellar methyl mercaptan
journal, December 1979

Linke, R. A.; Frerking, M. A.; Thaddeus, P.
The Astrophysical Journal, Vol. 234
DOI: 10.1086/183125

Sub-Doppler Infrared Spectra and Torsion–Rotation Energy Manifold of Methanol in the CH-Stretch Fundamental Region
journal, September 1997

Xu, Li-Hong; Wang, Xiaoliang; Cronin, Thomas J.
Journal of Molecular Spectroscopy, Vol. 185, Issue 1
DOI: 10.1006/jmsp.1997.7367

Giant K -doubling and in-plane/out-of-plane mixing in the asymmetric methyl-bending bands of CH 3 SH
journal, May 2017

Guislain, B. G.; Reid, E. M.; Lees, R. M.
Journal of Molecular Spectroscopy, Vol. 335
DOI: 10.1016/j.jms.2017.02.016

The HITRAN2012 molecular spectroscopic database
journal, November 2013

Rothman, L. S.; Gordon, I. E.; Babikov, Y.
Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 130, p. 4-50
DOI: 10.1016/j.jqsrt.2013.07.002

The vibrational spectra of methanethiol
journal, October 1968

May, Ingo W.; Pace, E. L.
Spectrochimica Acta Part A: Molecular Spectroscopy, Vol. 24, Issue 10
DOI: 10.1016/0584-8539(68)80209-0

IR and FTMW-IR Spectroscopy and Vibrational Relaxation Pathways in the CH Stretch Region of CH ₃ OH and CH ₃ OD
journal, September 2011

Twagirayezu, Sylvestre; Wang, Xiaoliang; Perry, David S.
The Journal of Physical Chemistry A, Vol. 115, Issue 34
DOI: 10.1021/jp202020u

Vibrational Coupling Pathways in Methanol As Revealed by Coherence-Converted Population Transfer Fourier Transform Microwave Infrared Double-Resonance Spectroscopy
journal, July 2010

Twagirayezu, Sylvestre; Clasp, Trocia N.; Perry, David S.
The Journal of Physical Chemistry A, Vol. 114, Issue 25
DOI: 10.1021/jp1019735

Communication: Conical intersections between vibrationally adiabatic surfaces in methanol
journal, April 2014

Dawadi, Mahesh B.; Perry, David S.
The Journal of Chemical Physics, Vol. 140, Issue 16
DOI: 10.1063/1.4871657

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Torsion-rotation structure and quasi-symmetric-rotor behaviour for the CH3SH asymmetric CH3-bending and C-H stretching bands of E parentage

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In analyzing high-resolution spectra of the methyl-deformation bands of methyl mercaptan recorded at the Canadian Light Source synchrotron, we have encountered interesting interactions between certain levels of the ν₄ in-plane asymmetric CH₃-bending mode and its ν₁₀ out-of-plane bending partner below. The origin of the K = 0A ν₄ substate is just 0.2 cm^-1 higher than that of the K = 2A ν₁₀ substate, while the K = 0E ν₄ origin is only 0.035 cm^-1 below the K = 2E ν₁₀ origin. These very close accidental near-degeneracies lead to substantial perturbations in the spectrum. For the former, the A⁺/A^- asymmetry K-doubletmore »« less
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High-resolution Fourier Transform Spectra of CH3OH have been investigated in the infrared region from 930 -1450 cm-1 in order to map the torsion-rotation energy manifolds associated with the v7 in-plane CH3 rock, the v11 out-of-plane CH3 rock, and the v6 OH bend. Upper-state term values have been determined from the assigned spectral subbands, and have been fitted to power-series expansions to obtain substate origins and effective B-values for the three modes. The substate origins have been grouped into related families according to systemic trends observed in the torsion-vibration energy map, but there are substantial differences from the traditional torsional patterns.more »« less
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Similar Records

Title: Torsion-rotation structure and quasi-symmetric-rotor behaviour for the CH3SH asymmetric CH3-bending and C-H stretching bands of E parentage

Citation Formats

An internal coordinate model of coupling between the torsion and C–H vibrations in methanol journal, December 1998

Interstellar methyl mercaptan journal, December 1979

Sub-Doppler Infrared Spectra and Torsion–Rotation Energy Manifold of Methanol in the CH-Stretch Fundamental Region journal, September 1997

Giant K -doubling and in-plane/out-of-plane mixing in the asymmetric methyl-bending bands of CH 3 SH journal, May 2017

The HITRAN2012 molecular spectroscopic database journal, November 2013

The vibrational spectra of methanethiol journal, October 1968

IR and FTMW-IR Spectroscopy and Vibrational Relaxation Pathways in the CH Stretch Region of CH 3 OH and CH 3 OD journal, September 2011

Vibrational Coupling Pathways in Methanol As Revealed by Coherence-Converted Population Transfer Fourier Transform Microwave Infrared Double-Resonance Spectroscopy journal, July 2010

Communication: Conical intersections between vibrationally adiabatic surfaces in methanol journal, April 2014

An internal coordinate model of coupling between the torsion and C–H vibrations in methanol
journal, December 1998

Interstellar methyl mercaptan
journal, December 1979

Sub-Doppler Infrared Spectra and Torsion–Rotation Energy Manifold of Methanol in the CH-Stretch Fundamental Region
journal, September 1997

Giant K -doubling and in-plane/out-of-plane mixing in the asymmetric methyl-bending bands of CH 3 SH
journal, May 2017

The HITRAN2012 molecular spectroscopic database
journal, November 2013

The vibrational spectra of methanethiol
journal, October 1968

IR and FTMW-IR Spectroscopy and Vibrational Relaxation Pathways in the CH Stretch Region of CH ₃ OH and CH ₃ OD
journal, September 2011

Vibrational Coupling Pathways in Methanol As Revealed by Coherence-Converted Population Transfer Fourier Transform Microwave Infrared Double-Resonance Spectroscopy
journal, July 2010

Communication: Conical intersections between vibrationally adiabatic surfaces in methanol
journal, April 2014