Time-dependent dynamics applied to electron transfer

A time-dependent approach to molecular dynamics involving both nuclei and electrons is presented. Some of our findings from an application of the theory to a two-level model, with the nuclei treated classically, are discussed in some detail as an illustration of the importance of choice of appropriate basis states and of how nuclear-electron coupling is accounted for. The need for an appropriate time-averaging scheme for the fast electron and nuclear modes is demonstrated and such a procedure is outlined. (orig.)