Electron transfer in fixed-nuclei systems

A comparison of propagator descriptions

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

Research output: Contribution to journalArticle

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
JournalJournal of Chemical Physics
Volume71
Issue number5
Publication statusPublished - 1979

Fingerprint

electron transfer
nuclei
propagation
Electrons
electrons
operators
Hartree approximation
Hubbard model
Polarization
polarization
approximation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Electron transfer in fixed-nuclei systems : A comparison of propagator descriptions. / Ondrechen, Mary Jo; Ratner, Mark A; Sabin, John R.

In: Journal of Chemical Physics, Vol. 71, No. 5, 1979, p. 2244-2249.

Research output: Contribution to journalArticle

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