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Localized charge distributions

VII. Transferable localized molecular orbitals for acyclic hydrocarbons

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Abstract

A localized molecular orbital has been found to extend slightly and regularly into regions away from the chemical bond which contains most of its charge cloud. This was made the basis for a method of transferring localized orbitals among similar molecules. Each localized orbital induces a set of so-called molecule invariant fragments consisting of one bond fragment and collections of geminal fragments, vicinal fragments, and third and fourth neighbor fragments. Localized orbital expansion coefficients in a hybrid basis can be calculated for these molecule invariant fragments without solving any equations or performing any laborious computations.

The present work is an application to acylic hydrocarbons. The results are based on the analysis of 33 INDO-SCF molecular orbital wavefunctions in the localized representation. Computational methods for obtaining close approximations to localized orbitals are also discussed. The application of a suggested pseudo-eigenvalue localization method and its accompanying self-consistent iteration process are found to not converge.

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Authors and Affiliations

  1. Department of Physics, Colorado State University, Fort Collins

    Walter England

  2. Department of Chemistry, North Dakota State University, Fargo

    Mark S. Gordon

  3. USAEC and Departments of Chemistry and Physics, Ames Laboratory, Ames, Iowa

    Klaus Ruedenberg

  4. Chemistry Division, Argonne National Laboratory, 60439, Argonne, Illinois, USA

    Walter England

Authors
  1. Walter England
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  2. Mark S. Gordon
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  3. Klaus Ruedenberg
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England, W., Gordon, M.S. & Ruedenberg, K. Localized charge distributions. Theoret. Chim. Acta 37, 177–216 (1975). https://doi.org/10.1007/BF00548090

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  • DOI: https://doi.org/10.1007/BF00548090

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