Issue 24, 2004
From the journal:

Physical Chemistry Chemical Physics

A theoretical treatment of the à 2Σ+state of the Ar⋯HS/Ar⋯SH van der Waals complex

David M. Hirst,a   Richard J. Doylea  and  Stuart R. Mackenzie*a  

* Corresponding authors

a Department of Chemistry, University of Warwick, Coventry, UK
E-mail: S.R.Mackenzie@warwick.ac.uk
Tel: (44) 24 765 23241

Abstract

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.

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Article information

DOI
https://doi.org/10.1039/B411989D
Article type
Paper
Submitted
04 Aug 2004
Accepted
24 Sep 2004
First published
14 Oct 2004

Phys. Chem. Chem. Phys., 2004,6, 5463-5468

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A theoretical treatment of the à 2Σ+state of the Ar⋯HS/Ar⋯SH van der Waals complex

D. M. Hirst, R. J. Doyle and S. R. Mackenzie, Phys. Chem. Chem. Phys., 2004, 6, 5463 DOI: 10.1039/B411989D

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