The theory of electron transfer reactions: What may be missing?

David W. Small, Dmitry Matyushov, Gregory A. Voth

Research output: Contribution to journalArticle

115 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)7470-7478
Number of pages9
JournalJournal of the American Chemical Society
Volume125
Issue number24
DOIs
StatePublished - Jun 18 2003

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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