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
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 1463-9076Full text not available from this repository.
Official URL: http://dx.doi.org/10.1039/b411989d
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|
|Number of Pages:||6|
|Page Range:||pp. 5463-5468|
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