Electron correlation effects in reduced or oxidized mixed-valency molecules

Paul D. Hale*, M. A. Ratner, G. L. Hofacker

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

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 languageEnglish (US)
Pages (from-to)264-268
Number of pages5
JournalChemical Physics Letters
Volume119
Issue number4
DOIs
StatePublished - Sep 6 1985

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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