Construction of adiabatic vis-á-vis quasi-diabatic surfaces of He+ + CO system for the investigation of charge transfer reaction

Abstract

The charge transfer process, He+ + CO → He + CO+, is one of the often-seen events in high energy collisions that correspond to typical solar wind conditions. At MRCI/aug-cc-pVQZ level of theory, an elaborate ab initio analysis involving the lowest nine electronic states for the system has been conducted to identify and investigate the involved potential energy surfaces for the charge transfer process. The reaction is caused by non-adiabatic interactions among all the nine electronic states. The nonadiabatic couplings and the associated quasi-diabatic surfaces have also been computed using ab initio procedure. The strength of the non-adiabatic couplings corroborates the experimental findings on different probable charge transfer channels.