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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
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UNSPECIFIED. (2004) 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. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 6 (24). pp. 5463-5468. ISSN 1463-9076
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Official URL: http://dx.doi.org/10.1039/b411989d
Abstract
We present an ab initio potential energy surface for the (A) over tilde (2)Sigma(+) 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.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
| Journal or Publication Title: | PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
| Publisher: | ROYAL SOC CHEMISTRY |
| ISSN: | 1463-9076 |
| Date: | 2004 |
| Volume: | 6 |
| Number: | 24 |
| Number of Pages: | 6 |
| Page Range: | pp. 5463-5468 |
| Identification Number: | 10.1039/b411989d |
| Publication Status: | Published |
| URI: | http://wrap.warwick.ac.uk/id/eprint/7625 |
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