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.
|Journal||Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases|
|Publication status||Published - 1 Dec 1989|