Electron transfer in fixed-nuclei systems: A comparison of propagator descriptions

Mary Jo Ondrechen, Mark A. Ratner, John R. Sabin

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

Site-to-site electron transfer rates in a fixed-nucleus system are described using the polarization propagator, the time-dependent number operator, and the electron propagator. We show that given a proper choice of the initial state, the first two agree with each other. The number-operator expression forms an upper bound to the transfer rate given by the electron propagator. Numerical studies on two-site and three-site Hubbard models indicate that the electron propagator in the Hartree-Fock approximation provides a good approximation to the initial transfer rate, for a wide choice of electron repulsion strengths.

Original languageEnglish
Pages (from-to)2244-2249
Number of pages6
JournalThe Journal of Chemical Physics
Volume71
Issue number5
DOIs
Publication statusPublished - Jan 1 1979

ASJC Scopus subject areas

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

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