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

^*Corresponding author for this work

Chemistry

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

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 language	English (US)
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
State	Published - Nov 1 1977

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(77)85427-4

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@article{76638c8d91f4426085269184f1c465dc,

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

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.",

author = "Ondrechen, {Mary Jo} and Ratner, {Mark A.}",

year = "1977",

month = nov,

day = "1",

doi = "10.1016/0009-2614(77)85427-4",

language = "English (US)",

volume = "51",

pages = "573--577",

journal = "Chemical Physics Letters",

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publisher = "Elsevier B.V.",

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T1 - Effect of basis function overlap on intramolecular electron transfer amplitudes

T2 - some results for a two-site hubbard model

AU - Ondrechen, Mary Jo

AU - Ratner, Mark A.

PY - 1977/11/1

Y1 - 1977/11/1

N2 - 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.

AB - 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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U2 - 10.1016/0009-2614(77)85427-4

DO - 10.1016/0009-2614(77)85427-4

M3 - Article

AN - SCOPUS:3342980314

SN - 0009-2614

VL - 51

SP - 573

EP - 577

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3

ER -

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

Abstract

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