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Keywords:

  • effective Hamiltonian;
  • catalysis;
  • oxygen adsorption;
  • transition metal oxides;
  • metal porphyrines

Abstract

The application of an effective electron Hamiltonian approach to the description of the electronic structure of transition metal complexes with chemically active ligands is analyzed. This approach is implemented in a computational code. The evolution of the electronic structure along a path of isomerization of quadricyclane to norbornadiene in the coordination sphere of Co-tetraphenylporphyrin is considered. In addition, the electronic states of atomic oxygen coordinated to transition metal oxides and metal porphyrins are studied. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 84: 99–109, 2001