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Delocalization corrections to the strictly localized molecular orbitals: A linearized SCF approximation

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Abstract

An explicit formula is derived for calculating the delocalization corrections (tails) to be added to the strictly localized bond orbitals. It was obtained by solving analytically the SCF problem for the interbond interactions in a linearized approximation. The model calculations at the CNDO/2 level show that this simple approach is sufficient to account for the molecular conformations.

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Author notes

  1. Péter R. Surján

    Present address: CHINION Pharmaceutical and Chemical Works, POB 110, H-1325, Budapest, Hungary

Authors and Affiliations

  1. Central Research Institute for Chemistry of the Hungarian Academy of Sciences, POB 17, H-1525, Budapest, Hungary

    Péter R. Surján & István Mayer

Authors
  1. Péter R. Surján
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  2. István Mayer
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Surján, P.R., Mayer, I. Delocalization corrections to the strictly localized molecular orbitals: A linearized SCF approximation. Theoret. Chim. Acta 59, 603–607 (1981). https://doi.org/10.1007/BF00552853

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  • DOI: https://doi.org/10.1007/BF00552853

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