dorsal/arxiv
View SchemaAb initio potential energy surfaces, bound states and electronic spectrum of the Ar-SH complex
| Authors | Richard J. Doyle, David M. Hirst, Jeremy M. Hutson |
|---|---|
| Categories | |
| ArXiv ID | physics/0610079 |
| URL | https://arxiv.org/abs/physics/0610079 |
| DOI | 10.1063/1.2371080 |
| Journal | J. Chem. Phys. 125, 184312 (2006) |
Abstract
New 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)].
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"abstract": "New ab initio potential energy surfaces for the doublet pi ground electronic\nstate of the Ar-SH complex are presented, calculated at the\nRCCSD(T)/aug-cc-pV5Z level. Weakly bound rotation-vibration levels are\ncalculated using coupled-channel methods that properly account for the coupling\nbetween the two electronic states. The resulting wavefunctions are analysed and\na new adiabatic approximation including spin-orbit coupling is proposed. The\nground-state wavefunctions are combined with those obtained for the excited\ndoublet sigma + state [Phys. Chem. Chem. Phys. 6, 5463 (2004)] to produce\ntransition dipole moments. Modelling the transition intensities as a\ncombination of these dipole moments and calculated lifetime values [J. Chem.\nPhys. 109, 170 (1998)] leads to a good representation of the experimental\nfluorescence excitation spectrum [J. Chem. Phys. 98, 4301 (1993)].",
"arxiv_id": "physics/0610079",
"authors": [
"Richard J. Doyle",
"David M. Hirst",
"Jeremy M. Hutson"
],
"categories": [
"physics.chem-ph",
"physics.atm-clus"
],
"doi": "10.1063/1.2371080",
"journal_ref": "J. Chem. Phys. 125, 184312 (2006)",
"title": "Ab initio potential energy surfaces, bound states and electronic spectrum of the Ar-SH complex",
"url": "https://arxiv.org/abs/physics/0610079"
},
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