Effect of solvent fluctuations in the electron-transfer process between two Fe+ ions

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Abstract

A Monte Carlo simulation of the solvent intervention in the process Fe+ + Fe+ → Fe2+ + Fe° in aqueous solution has been carried out within a classical model. The configurations whose solvation energy does not change when the electron-transfer process occurs, have been determined. The results obtained shows that the effect of the outer hydration shells can be very important in order to reach these isoenergetic configurations. Furthermore, an important energy dispersion in the configurations that makes possible the electron-transfer process has been found, this being due to the great complexity of the solvent fluctuations which leads to isoenergetic configurations.
Original languageEnglish
Pages (from-to)1207-1215
JournalJournal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases
Volume85
Issue number6
DOIs
Publication statusPublished - 1 Dec 1989

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