A theoretical treatment of the Ã2Σ+state of the Ar⋯HS/Ar⋯SH van der Waals complex
Abstract
We present an ab initio potential energy surface for the Ã2Σ+ 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