Abstract
Abstract A microscopic description of the free energy profile for the electron tranfer reaction is presented based on the extended reference interaction site method (ex-RISM) in the statistical mechanical theory of molecular liquids. We employed the scheme proposed by Marcus to characterize the non-equilibrium solvent polarizations at the intermediate states of the reaction. The method is applied to two models of electron exchange reactions where the redox pairs have valence charges of ½+/½− and 2+ /3+, and to a model of a charge separation reaction. Due to the non-linear nature of the hypernetted chain (HNC) closure to solve the RISM equation, our method can shed light on the non-linearity of the free energy profiles.
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