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