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

Mary Jo Ondrechen, Mark A Ratner

Research output: Contribution to journalArticle

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

Fingerprint

Orbital transfer
Hubbard model
Molecular orbitals
Wave functions
electron transfer
transfer orbits
Electrons
molecular orbitals
valence
orbitals

ASJC Scopus subject areas

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

Cite this

Effect of basis function overlap on intramolecular electron transfer amplitudes : some results for a two-site hubbard model. / Ondrechen, Mary Jo; Ratner, Mark A.

In: Chemical Physics Letters, Vol. 51, No. 3, 01.11.1977, p. 573-577.

Research output: Contribution to journalArticle

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