Electron correlation effects in reduced or oxidized mixed-valency molecules |
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| Affiliation: | 1. Departamento de Física, Escuela Politécnica Nacional, Ladrón de Guevara, E11-253, 170517, Apdo. 17-12-866, Quito, Ecuador;2. Laboratorio de Caracterización Molecular y Biomolecular, Centro de Investigación y Tecnología de Materiales (CITeMA), Instituto Venezolano de Investigaciones Científicas (IVIC), Región Zulia, Bolivarian Republic of Venezuela;3. Escuela de Química, Facultad de Ciencias Exactas y Naturales, Pontificia Universidad Católica del Ecuador, Quito, Ecuador;1. Laboratory of Molecular Magnetic Nanomaterials, Institute of Problems of Chemical Physics, Academician Semenov Avenue 1, Chernogolovka, Moscow Region 142432, Russian Federation;2. Moscow Institute of Physics and Technology, Institutskii per. 9, Dolgoprudny, Moscow Region 141701, Russian Federation;3. Department of Chemistry, Ben-Gurion University of the Negev, 84105 Beer-Sheva, Israel |
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| 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. |
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