R.J Doyle
Ab initio potential energy surfaces, bound states, and electronic spectrum of the Ar–SH complex
Doyle, R.J; Hirst, D.M.; Hutson, J.M.
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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