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Ab initio potential energy surfaces, bound states, and electronic spectrum of the Ar-SH complex
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Doyle, Richard J., Hirst, David M. and Hutson, Jeremy M. (2006) Ab initio potential energy surfaces, bound states, and electronic spectrum of the Ar-SH complex. JOURNAL OF CHEMICAL PHYSICS, 125 (18). -. doi:10.1063/1.2371080 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/1.2371080
Abstract
New ab initio potential energy surfaces for the (2)Pi ground 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-state wave functions are combined with those obtained for the excited (2)Sigma(+) 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)]. (c) 2006 American Institute of Physics.
| Item Type: | Journal Article | ||||
|---|---|---|---|---|---|
| Subjects: | Q Science > QC Physics | ||||
| Journal or Publication Title: | JOURNAL OF CHEMICAL PHYSICS | ||||
| Publisher: | AMER INST PHYSICS | ||||
| ISSN: | 0021-9606 | ||||
| Official Date: | 14 November 2006 | ||||
| Dates: |
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| Volume: | 125 | ||||
| Number: | 18 | ||||
| Number of Pages: | 9 | ||||
| Page Range: | - | ||||
| DOI: | 10.1063/1.2371080 | ||||
| Publication Status: | Published |
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