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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. doi:10.1039/b411989d 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 | ||||
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Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
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Journal or Publication Title: | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | ||||
Publisher: | ROYAL SOC CHEMISTRY | ||||
ISSN: | 1463-9076 | ||||
Official Date: | 2004 | ||||
Dates: |
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Volume: | 6 | ||||
Number: | 24 | ||||
Number of Pages: | 6 | ||||
Page Range: | pp. 5463-5468 | ||||
DOI: | 10.1039/b411989d | ||||
Publication Status: | Published |
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