Stefan Willitsch

Full-Dimensional Reactive Potential Energy Surfaces of OCS+ for S+ Dissociation: Ground and Excited States

Abstract Full-dimensional reactive potential energy surfaces (PESs) for the OCS+ cation are constructed to describe S+ loss in the electronic ground state and seven low-lying electronically excited states. High-level ab initio reference energies were computed at the MRCI+Q/aug-cc...