Classical trajectory model for electronically nonadiabatic collision phenomena. A classical analog for electronic degrees of freedom

Abstract

A theoreticalmodel of electronically nonadiabatic collision processes is proposed which describes a l l degrees of freedom, electronic and heavy particle (translation, rotation, and vibration), by classical mechanics. The advantage of such an approach is that since all degrees of freedom are treated on the same dynamical footing (i.e., via classical mechanics), all dynamical effects are described correctly (even resonance effects in electronic to vibrational/rotational energy transfer). Calculations can be carried out within the framework of the standard quasiclassical trajectory method. The key element in making this approach successful is being able to construct a classical model for the electronic degrees of freedom, and several approaches for doing this are described.