TY - JOUR
T1 - Electron correlation effects in reduced or oxidized mixed-valency molecules
AU - Hale, Paul D.
AU - Ratner, M. A.
AU - Hofacker, G. L.
PY - 1985/9/6
Y1 - 1985/9/6
N2 - 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.
AB - 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.
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U2 - 10.1016/0009-2614(85)80414-0
DO - 10.1016/0009-2614(85)80414-0
M3 - Article
AN - SCOPUS:46549095567
VL - 119
SP - 264
EP - 268
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4
ER -