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An intermediate neglect of differential overlap theory for transition metal complexes: Fe, Co and Cu chlorides

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Abstract

A complete Intermediate Neglect of Differential Overlap model suitable for the examination of transition metal complexes is described. The model is characterized by the inclusion of all the one-center exchange terms necessary for rotational invariance and accurate spectroscopic predictions, as well as an accurate description of integrals involving 3d atomic orbitals. The model is within the unrestricted Hartree-Fock formalism, and a method for spin purification is described. Problems with convergence of the self-consistent field are discussed, and a method that has been found successful in aiding the convergence is outlined.

The model has been applied to many transition metal systems. In this article the results of calculations on the chlorides of Fe, Co and Cu are described. The results of these calculations are compared with experiment, and with the results of calculations by other methods.

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Author notes

  1. Michael C. Zerner

    Present address: Guelph Waterloo Centre for Graduate Work in Chemistry, University of Guelph, Guelph, Ontario, Canada

Authors and Affiliations

  1. Guelph Waterloo Centre for Graduate Work in Chemistry, University of Guelph, Guelph, Ontario, Canada

    Allan D. Bacon

  2. Quantum Chemistry Group, University of Uppsala, 518, S-751 20, Uppsala, Sweden

    Michael C. Zerner

Authors
  1. Allan D. Bacon
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  2. Michael C. Zerner
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Bacon, A.D., Zerner, M.C. An intermediate neglect of differential overlap theory for transition metal complexes: Fe, Co and Cu chlorides. Theoret. Chim. Acta 53, 21–54 (1979). https://doi.org/10.1007/BF00547605

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  • DOI: https://doi.org/10.1007/BF00547605

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