Physics Commons^™

New Potential Energy Surface For The Hcs⁺-He System And Inelastic Rate Coefficients, Marie-Lise Dubernet, Ernesto Quintas-Sánchez, Philip Tuckey

Chemistry Faculty Research & Creative Works

A new high quality potential energy surface is calculated at a coupled-cluster single double triple level with an aug-cc-pV5Z basis set for the HCS⁺-He system. This potential energy surface is used in low energy quantum scattering calculations to provide a set of (de)-excitation cross sections and rate coefficients among the first 20 rotational levels of HCS⁺ by He in the range of temperature from 5 K to 100 K. The paper discusses the impact of the new ab initio potential energy surface on the cross sections at low energy and provides a comparison with the HCO^{+ …}