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

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dc.creatorDoyle, Richard J.
dc.creatorHirst, David M.
dc.creatorHutson, Jeremy M.
dc.date2006-10-11
dc.date.accessioned2026-07-07T07:29:53Z
dc.date.available2026-07-07T07:29:53Z
dc.descriptionNew ab initio potential energy surfaces for the doublet 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 wavefunctions are analysed and a new adiabatic approximation including spin-orbit coupling is proposed. The ground-state wavefunctions are combined with those obtained for the excited doublet sigma + state [Phys. Chem. Chem. Phys. 6, 5463 (2004)] to produce transition dipole moments. Modelling the transition intensities as a combination of these dipole moments and calculated lifetime values [J. Chem. Phys. 109, 170 (1998)] leads to a good representation of the experimental fluorescence excitation spectrum [J. Chem. Phys. 98, 4301 (1993)].
dc.description11 pages, 7 figures
dc.identifierhttps://arxiv.org/abs/physics/0610079
dc.identifierhttp://arxiv.org/abs/physics/0610079
dc.identifierJ. Chem. Phys. 125, 184312 (2006)
dc.identifierdoi:10.1063/1.2371080
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/118284
dc.subjectChemical Physics
dc.subjectAtomic and Molecular Clusters
dc.titleAb initio potential energy surfaces, bound states and electronic spectrum of the Ar-SH complex
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