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A Theoretical Study Of The Electronic Coupling Element For Electron Transfer In Water, Newt E. Miller '99, Matthew C. Wander '97, Robert J. Cave

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The electronic coupling element for electron transfer between a donor and acceptor in water is examined using simulations combining molecular dynamics and semiempirical quantum mechanics. In the first phase of the simulations a model donor and acceptor are solvated in water, using realistic potentials. Following equilbration, molecular dynamics simulations are performed with the donor, acceptor, and water at approximately 300 K, under periodic boundary conditions. In the second phase of the simulation, the electronic coupling element between the donor and acceptor is calculated for a number of time slices, in the presence of the intervening water molecules (those having a …