PATH-INTEGRAL CALCULATION OF THE TUNNEL SPLITTING IN AQUEOUS FERROUS FERRIC ELECTRON-TRANSFER

We examine path-integral methods for computing electronic coupling matrix elements relevant to long-ranged electron transfer. Formulas are derived that generalize those already found in the literature. These extensions allow for efficient computation, especially for complex systems where there is either no inherent symmetry, or that symmetry is difficult to ascertain a priori. The usefulness of the computational methods based on these formulas is demonstrated by carrying out calculations for the ferrous-ferric exchange.