Electronic and vibronic states of an asymmetric trimeric mixed-valence cluster

J. J. Borras-Almenar; E. Coronado; B. S. Tsukerblat; A. V. Palii; A. V. Babich

doi:10.1007/BF02578355

Electronic and vibronic states of an asymmetric trimeric mixed-valence cluster

J. J. Borras-Almenar, E. Coronado, B. S. Tsukerblat, A. V. Palii, A. V. Babich

Department of Chemistry

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Abstract

Electronic and adiabatic vibronic states of d¹-d¹-d² trimeric clusters are considered in terms of the many-electron theory of mixed-valence states. The initial model includes two d-orbitals on each center and allows for Heisenberg and double exchange, asymmetry of the system, and vibronic coupling with local shifts of ligands. Influence of distortions in the trimers on the structure of tunnel-exchange states, on ferro-or antiferromagnetism of the clusters, and on the form of the adiabatic potential is examined.

Original language	English
Pages (from-to)	454-464
Number of pages	11
Journal	Journal of Structural Chemistry
Volume	35
Issue number	4
DOIs	https://doi.org/10.1007/BF02578355
State	Published - 1 Jul 1994

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry
Materials Chemistry

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AU - Palii, A. V.

AU - Babich, A. V.

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N2 - Electronic and adiabatic vibronic states of d1-d1-d2 trimeric clusters are considered in terms of the many-electron theory of mixed-valence states. The initial model includes two d-orbitals on each center and allows for Heisenberg and double exchange, asymmetry of the system, and vibronic coupling with local shifts of ligands. Influence of distortions in the trimers on the structure of tunnel-exchange states, on ferro-or antiferromagnetism of the clusters, and on the form of the adiabatic potential is examined.

AB - Electronic and adiabatic vibronic states of d1-d1-d2 trimeric clusters are considered in terms of the many-electron theory of mixed-valence states. The initial model includes two d-orbitals on each center and allows for Heisenberg and double exchange, asymmetry of the system, and vibronic coupling with local shifts of ligands. Influence of distortions in the trimers on the structure of tunnel-exchange states, on ferro-or antiferromagnetism of the clusters, and on the form of the adiabatic potential is examined.

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Electronic and vibronic states of an asymmetric trimeric mixed-valence cluster

Abstract

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