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Issue 29, 2010
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Theoretical rotation–torsion spectra of HSOH

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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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The article was received on 09 Feb 2010, accepted on 17 May 2010 and first published on 05 Jun 2010

Article type: Paper
DOI: 10.1039/C002803G
Citation: Phys. Chem. Chem. Phys., 2010,12, 8387-8397
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    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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