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Intramolecular electron-hole transfer in binuclear transition metal compounds-theoretical methods and model studies

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Abstract

A theoretical framework for intramolecular electron or hole migration is developed starting from the convenient canonical molecular orbitals of an ordinary Hartree-Fock (HF) calculation. The necessary unitary transformations from the canonical MO basis via localized orbitals to a transfer Fockian are presented. A simple procedure for the consideration of relaxation and correlation effects during the time evolution is developed. Computational results for the hole migration between different metal 3d electron-hole pairs in bis(π-pentadienyl)dinickel (1) are discussed. The contribution of the direct transfer channel as well as the participation of ligand π and σ channels in the various propagation processes are analyzed.

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  1. Institut für Organische Chemie der Universität, Im Neuenheimer Feld 270, 6900, Heidelberg, Federal Republic of Germany

    Michael C. Böhm

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Böhm, M.C. Intramolecular electron-hole transfer in binuclear transition metal compounds-theoretical methods and model studies. Theoret. Chim. Acta 60, 455–494 (1982). https://doi.org/10.1007/BF00548699

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