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 |
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces