Non-adiabatic interactions in H + C system: An ab initio study

Abstract

Abstract Diabatic surfaces generated for the ground state as well as for the first excited electronic state have been quantified for the C collision with H system employing the MRCI/aug-cc-pVQZ method. These collisions are significant in understanding the mechanism of energy transfer in astrophysics and molecular physics. For studying the dynamics of the interaction between the charge transfer and inelastic processes, properties such as non-adiabatic coupling matrix elements, and mixing angle have been determined. The computed surface and their properties will be useful in studying charge partitioning between the inelastic and charge transfer channels by wave packet quantum dynamics.