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Atomic charges in the multiple scattering molecular orbital method

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Abstract

The concept of atomic charges in molecular orbital theory is discussed. A definition which pays special attention to the behaviour of the orbitals close to the atomic nuclei, is suggested. This new definition is particularly simple to apply in the multiple scattering method. Some transition metal complexes are considered as examples. The existence of the back donation effect is demonstrated for a series of octahedral cyanides.

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Author notes

  1. Sven Larsson

    Present address: Division of Physical Chemistry 2, Lund's Technical University Chemical Center, S-22007, Lund, Sweden

Authors and Affiliations

  1. Department of Quantum Chemistry, Uppsala University, Box 518, S-751 20, Uppsala, Sweden

    Sven Larsson

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  1. Sven Larsson
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Supported by NFR, the Swedish Natural Science Research Council.

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Larsson, S. Atomic charges in the multiple scattering molecular orbital method. Theoret. Chim. Acta 49, 45–53 (1978). https://doi.org/10.1007/BF00552737

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