Abstract
The Born–Oppenheimer (BO) formulation of polar solvation is developed and implemented at the semiemperical (PM3) configuration interaction (CI) level, yielding estimates of electron transfer (ET) coupling elements (V0) for intramolecular ET in several families of radical ion systems. In contrast to the traditional treatment based on a single solvent coordinate and a fixed gas-phase coupling element, the present treatment yields a self-consistent characterization of kinetic parameters in a 2-dimensional solvent framework which includes an exchange coordinate. The dependence of V0 on inertial solvent contributions and on donor/acceptor separation (rDA) is discussed.
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