Abstract
The vibronic model ordinarily written for mixed-valence molecules predicts an intervalence transfer (IVT) frequency which, in the limit of delocalized states, is unchanged upon reduction by one further electron. This is in sharp disagreement with experiment, but can be remedied, qualitatively, by adding one-site Coulomb repulsion which shifts the analog of the IVT into the near ultraviolet, and an exchange term which produces the correct ordering of the energy levels, thus making a transition analogous to IVT spin-forbidden.
Original language | English (US) |
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Pages (from-to) | 264-268 |
Number of pages | 5 |
Journal | Chemical Physics Letters |
Volume | 119 |
Issue number | 4 |
DOIs | |
State | Published - Sep 6 1985 |
Funding
We are grateful to the Chemistry Division of the NSF for partial support of this research.
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry