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 | |
| Publication status | Published - Nov 1 1977 |
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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 journal › Article
}
TY - JOUR
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
VL - 51
SP - 573
EP - 577
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 3
ER -