Quasi-Classical Trajectory Calculations on a Two-State Potential Energy Surface Including Nonadiabatic Coupling Terms as Friction for D + H Collisions.

Akin to the traditional quasi-classical trajectory method for investigating the dynamics on a single adiabatic potential energy surface for an elementary chemical reaction, we carry out the dynamics on a 2-state ab initio potential energy surface including nonadiabatic coupling terms as friction terms for D + H collisions. It is shown that the resulting dynamics correctly accounts for nonreactive charge transfer, reactive non-charge transfer and reactive charge transfer processes. In addition, it leads to the formation of triatomic DH species as well.