Density functional approach to the solvent effect on the dynamics of nonadiabatic electron transfer reactions

A density functional approach is proposed for calculating the activation free energy in a nonadiabatic electron transfer reaction where the molecular nature of the solvent is incorporated in a self-consistent manner. The overall electron transfer rate constant is obtained by taking into account the static as well as dynamic aspects of solvent effects. Illustrative numerical results are presented for both the activation barrier and the electron transfer rate constant.