Effect of basis function overlap on intramolecular electron transfer amplitudes: some results for a two-site hubbard model

Mary Jo Ondrechen*, Mark A. Ratner

*Corresponding author for this work

Research output: Contribution to journalArticle

6 Scopus citations

Abstract

The effect of overlapping basis functions is detailed for the simplest model (homopolar two-site Hubbard model) of intramolecular electron transfer. Nonvanishing overlap improves, as expected, the quality of the valence-bond wavefunction, but has no strong effect on the exact or molecular orbital transfer amplitude.

Original languageEnglish (US)
Pages (from-to)573-577
Number of pages5
JournalChemical Physics Letters
Volume51
Issue number3
DOIs
StatePublished - Nov 1 1977

ASJC Scopus subject areas

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

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