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

Autor:	David M. Hirst, Stuart R. Mackenzie, Richard J. Doyle
Rok vydání:	2004
Předmět:	Chemistry Van der Waals molecule Ab initio Van der Waals strain General Physics and Astronomy symbols.namesake Ab initio quantum chemistry methods Potential energy surface symbols Physical and Theoretical Chemistry Atomic physics van der Waals force Laser-induced fluorescence Basis set
Zdroj:	Phys. Chem. Chem. Phys.. 6:5463-5468
ISSN:	1463-9084 1463-9076
DOI:	10.1039/b411989d
Popis:	We present an ab initio potential energy surface for the A2Σ+ 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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::4e21ec7f2ee94190e60f4deff4c7b3c4 https://doi.org/10.1039/b411989d Zobrazit plný text záznamu