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Issue 29, 2010
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Theoretical rotation–torsion spectra of HSOH

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Abstract

Rotation–torsion spectra of HSOH, involving the vibrational ground state and the fundamental torsional state, have been simulated at T = 300 K. The simulations are carried out with the variational computer program TROVE in conjunction with recently reported ab initio potential energy and electric dipole moment surfaces. HSOH is a near-prolate-symmetric top at equilibrium and the simulated spectra are of perpendicular-band-type with strong R-branch and Q-branch transitions. Recently, an anomalous (b-type-transition)/(c-type-transition) intensity ratio in the vibrational-ground-state rQKa-branches of HSOH has been experimentally observed. Our calculations reproduce correctly the anomaly and show that it originates in the large-amplitude torsional motion of HSOH. We analyze our theoretical results in order to explain the effect and to provide unambiguous (b/c)-type-transition assignments.

Graphical abstract: Theoretical rotation–torsion spectra of HSOH

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Article information


Submitted
09 Feb 2010
Accepted
17 May 2010
First published
05 Jun 2010

Phys. Chem. Chem. Phys., 2010,12, 8387-8397
Article type
Paper

Theoretical rotation–torsion spectra of HSOH

A. Yachmenev, S. N. Yurchenko, P. Jensen, O. Baum, T. F. Giesen and W. Thiel, Phys. Chem. Chem. Phys., 2010, 12, 8387
DOI: 10.1039/C002803G

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