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Ab initio potential energy surfaces, bound states, and electronic spectrum of the Ar–SH complex

Doyle, R.J; Hirst, D.M.; Hutson, J.M.

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Authors

R.J Doyle

D.M. Hirst



Abstract

New ab initiopotential energy surfaces for the Π2ground electronic state of the Ar–SH complex are presented, calculated at the RCCSD(T)/aug-cc-pV5Z level. Weakly bound rotation-vibration levels are calculated using coupled-channel methods that properly account for the coupling between the two electronic states. The resulting wave functions are analyzed and a new adiabatic approximation including spin-orbit coupling is proposed. The ground-statewave functions are combined with those obtained for the excited Σ+2 state [D. M. Hirst, R. J. Doyle, and S. R. Mackenzie, Phys. Chem. Chem. Phys.6, 5463 (2004)] to produce transition dipole moments. Modeling the transition intensities as a combination of these dipole moments and calculated lifetime values [A. B. McCoy, J. Chem. Phys.109, 170 (1998)] leads to a good representation of the experimental fluorescence excitation spectrum [M.-C. Yang, A. P. Salzberg, B.-C. Chang, C. C. Carter, and T. A. Miller, J. Chem. Phys.98, 4301 (1993)].

Citation

Doyle, R., Hirst, D., & Hutson, J. (2006). Ab initio potential energy surfaces, bound states, and electronic spectrum of the Ar–SH complex. The Journal of Chemical Physics, 125(18), Article 184312. https://doi.org/10.1063/1.2371080

Journal Article Type Article
Acceptance Date Sep 29, 2006
Publication Date Nov 14, 2006
Deposit Date Aug 19, 2015
Publicly Available Date Aug 19, 2015
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 125
Issue 18
Article Number 184312
DOI https://doi.org/10.1063/1.2371080

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Copyright Statement
© 2006 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics 125, 184312 (2006) and may be found at http://dx.doi.org/10.1063/1.2371080




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