Intramolecular electron transfer in simple model systems: A propagator study

Mary Jo Ondrechen*, Mark A. Ratner

*Corresponding author for this work

Research output: Contribution to journalArticle

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Abstract

The probability of site-to-site intramolecular electron or hole transfer as a function of time in simple model systems is calculated. Systems studied are the hydrogen molecule, allyl cation, and cyclopropenium ion, in the Hubbard model. We employ the method of electron propagators, using both exact and approximate (molecular orbital and valence bond) ground state wavefunctions. We conclude that the molecular orbital wavefunction affords a good description of the transfer process for a wide variety of systems. The utility of our approach for the calculation of electron transfer rates in which purely electronic effects are dominant is stressed.

Original languageEnglish (US)
Pages (from-to)938-946
Number of pages9
JournalThe Journal of Chemical Physics
Volume66
Issue number3
DOIs
StatePublished - Jan 1 1977

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ASJC Scopus subject areas

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

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