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Issue 24, 2004
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A theoretical treatment of the à 2Σ+state of the Ar⋯HS/Ar⋯SH van der Waals complex

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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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Publication details

The article was received on 04 Aug 2004, accepted on 24 Sep 2004 and first published on 14 Oct 2004


Article type: Paper
DOI: 10.1039/B411989D
Citation: 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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