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

Mary Jo Ondrechen; Mark A Ratner

doi:10.1016/0009-2614(77)85427-4

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

Mary Jo Ondrechen, Mark A Ratner

Northwestern University

Research output: Contribution to journal › Article › peer-review

6 Citations (Scopus)

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 language	English
Pages (from-to)	573-577
Number of pages	5
Journal	Chemical Physics Letters
Volume	51
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(77)85427-4
Publication status	Published - Nov 1 1977

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Spectroscopy
Condensed Matter Physics
Atomic and Molecular Physics, and Optics
Surfaces and Interfaces

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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.",

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