A wavepacket study of the low-energy charge transfer process in the S3+ + H reaction using time-resolved electronic densities

Abstract

A theoretical investigation of the low-energy charge transfer process induced by the S³⁺ + H reaction collision is presented. High level ab initio MRCI/CASSCF quantum chemical methods have been used to evaluate the relevant potential energy curves and non-adiabatic couplings. Using the coupled potentials, the dynamics of the system in the few eV energy range has been investigated by means of time-dependent wavepacket propagations. The main channels involved in the process of charge transfer are identified and an approach to follow in real time the electronic density during the collision is introduced.