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Theoretica chimica acta

, Volume 60, Issue 5, pp 455–494 | Cite as

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

  • Michael C. Böhm
Original Investigations

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.

Key words

Intramolecular electron (hole) propagation Time-dependent perturbation theory Binuclear transition metal systems 

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Copyright information

© Springer-Verlag 1982

Authors and Affiliations

  • Michael C. Böhm
    • 1
  1. 1.Institut für Organische Chemie der UniversitätHeidelbergFederal Republic of Germany

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