Theoretical aspects of electron transfer reactions of complex molecules

A. M. Kuznetsov, Jens Ulstrup

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Features of electron transfer involving complex molecules are discussed. This notion presently refers to molecular reactants where charge transfer is accompanied by large molecular reorganization, and commonly used displaced harmonic oscillator models do not apply. It is shown that comprehensive theory of charge transfer in polar media offers convenient tools for the treatment of experimental data for such systems, with due account of large-amplitude strongly anharmonic intramolecular reorganization. Equations for the activation barrier and free energy relationships are provided, incorporating vibrational frequency changes, local mode anharmonicity, and rotational reorganization, in both diabatic and adiabatic limits. Systems for which this formalism is appropriate are discussed.
Original languageEnglish
JournalElectrochimica Acta
Volume46
Issue number20-21
Pages (from-to)3325-3333 Sp. Iss. SI
ISSN0013-4686
Publication statusPublished - 2001

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