Theoretical rotation–torsion spectra of HSOH

文献情報

出版日 2010-06-05

DOI 10.1039/C002803G

インパクトファクター 3.676

著者

Andrey Yachmenev, Sergei N. Yurchenko, Per Jensen, Oliver Baum, Thomas F. Giesen, Walter Thiel

原文を見る

要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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