A theoretical treatment of the (A)over-tilde(2)Sigma(+) state of the Ar center dot center dot center dot HS/Ar center dot center dot center dot SH van der Waals complex
We present an ab initio potential energy surface for the à 2Σ+ state of the Ar⋯⋯HS van der Waals molecule. The surface represents a fit to 196 points calculated at the RCCSD(T) level with an aug-cc-pV5Z basis set and encompasses both the Ar⋯SH and Ar⋯HS isomers. We have further calculated vibrationa...
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| Format: | Journal article |
| Language: | English |
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2004
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| _version_ | 1797061473807106048 |
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| author | Hirst, D Doyle, R Mackenzie, S |
| author_facet | Hirst, D Doyle, R Mackenzie, S |
| author_sort | Hirst, D |
| collection | OXFORD |
| description | We present an ab initio potential energy surface for the à 2Σ+ state of the Ar⋯⋯HS van der Waals molecule. The surface represents a fit to 196 points calculated at the RCCSD(T) level with an aug-cc-pV5Z basis set and encompasses both the Ar⋯SH and Ar⋯HS isomers. We have further calculated vibrational levels on this surface using a discrete variable representation (DVR) approach. The vibrational levels supported within the Ar⋯HS minimum are compared with levels derived from high-resolution laser induced fluorescence spectra. Predictions of vibrational levels for the Ar⋯SH isomer, which have not been observed experimentally, are also presented. |
| first_indexed | 2024-03-06T20:31:40Z |
| format | Journal article |
| id | oxford-uuid:31405518-e1c1-418b-a183-41bbede920f7 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T20:31:40Z |
| publishDate | 2004 |
| record_format | dspace |
| spelling | oxford-uuid:31405518-e1c1-418b-a183-41bbede920f72022-03-26T13:06:51ZA theoretical treatment of the (A)over-tilde(2)Sigma(+) state of the Ar center dot center dot center dot HS/Ar center dot center dot center dot SH van der Waals complexJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:31405518-e1c1-418b-a183-41bbede920f7EnglishSymplectic Elements at Oxford2004Hirst, DDoyle, RMackenzie, SWe present an ab initio potential energy surface for the à 2Σ+ state of the Ar⋯⋯HS van der Waals molecule. The surface represents a fit to 196 points calculated at the RCCSD(T) level with an aug-cc-pV5Z basis set and encompasses both the Ar⋯SH and Ar⋯HS isomers. We have further calculated vibrational levels on this surface using a discrete variable representation (DVR) approach. The vibrational levels supported within the Ar⋯HS minimum are compared with levels derived from high-resolution laser induced fluorescence spectra. Predictions of vibrational levels for the Ar⋯SH isomer, which have not been observed experimentally, are also presented. |
| spellingShingle | Hirst, D Doyle, R Mackenzie, S A theoretical treatment of the (A)over-tilde(2)Sigma(+) state of the Ar center dot center dot center dot HS/Ar center dot center dot center dot SH van der Waals complex |
| title | A theoretical treatment of the (A)over-tilde(2)Sigma(+) state of the Ar center dot center dot center dot HS/Ar center dot center dot center dot SH van der Waals complex |
| title_full | A theoretical treatment of the (A)over-tilde(2)Sigma(+) state of the Ar center dot center dot center dot HS/Ar center dot center dot center dot SH van der Waals complex |
| title_fullStr | A theoretical treatment of the (A)over-tilde(2)Sigma(+) state of the Ar center dot center dot center dot HS/Ar center dot center dot center dot SH van der Waals complex |
| title_full_unstemmed | A theoretical treatment of the (A)over-tilde(2)Sigma(+) state of the Ar center dot center dot center dot HS/Ar center dot center dot center dot SH van der Waals complex |
| title_short | A theoretical treatment of the (A)over-tilde(2)Sigma(+) state of the Ar center dot center dot center dot HS/Ar center dot center dot center dot SH van der Waals complex |
| title_sort | theoretical treatment of the a over tilde 2 sigma state of the ar center dot center dot center dot hs ar center dot center dot center dot sh van der waals complex |
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