Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 125, Issue 24, Pages 7470-7478Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja029595j
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Molecular dynamics simulations are presented for condensed-phase electron transfer (ET) systems where the electronic polarizability of both the solvent and the solute is incorporated. The solute polarizability is allowed to change with electronic transition. The results display notable deviation from the standard free energy parabolas of traditional ET theories. A new three-parameter ET model is applied, and the theory is shown to accurately model the free energy surfaces. This paper presents conclusive evidence that the traditional theory for the free energy barrier of ET reactions requires modification.
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