Potential energy surface and quantum dynamics calculation of SH2-(2A′) based on ab initio scaled external correlation correction

Abstract

An accurate inter-atomic potential energy surface for ground state of SH2-is reported at the multi-reference configuration interaction level of theory using aug-cc-pVQZ basis set. The calculated ab initio energy points are utilized, after semiempirically correcting the dynamical correlation by the many-body expansion-scaled external correlation method. In order to verify the accuracy of the potential energy surface, molecular reaction dynamics including the relationship between reaction probability and collision energy, thermal rate constant and integral scattering cross section are calculated by using the quantum time-dependent wave packet method. The final results show that our potential energy surface is accurate and the molecular reaction dynamics results are satisfactory, and the accurate potential energy surface and its dynamics results can also lay a foundation for the future experimental research of SH- containing molecules.