Modeling the free energy surfaces of electron transfer in condensed phases

Dmitry Matyushov, Gregory A. Voth

Research output: Contribution to journalArticle

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Abstract

A three parameter model for the free energy surfaces of electron transfer (ET) in condensed phases was presented. This model is based on the Hamiltonian of a two-state solute linearly coupled to a harmonic, classical solvent mode with different force constants in the initial and final states. It extends the two parameter Marcus-Hush model by introducing the third parameter α1 reflecting the variation of the force constant of the classical solvent mode driving ET. Its validity is equivalent to the condition of thermodynamic stability of the driving solvent mode. The model parameters are fully defined by the first two equilibrium cumulants of the ET reaction coordinate.

Original languageEnglish (US)
Pages (from-to)5413-5423
Number of pages11
JournalJournal of Chemical Physics
Volume113
Issue number13
DOIs
StatePublished - Oct 1 2000

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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