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Localized orbitals and the Fermi hole

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Abstract

The relationship between localized orbitals and the Fermi hole is demonstrated with contour maps of the Fermi hole in the water molecule. These contour maps indicate the presence of regions in which the Fermi hole is relatively stable, regions in which the shape of the Fermi hole changes rapidly, and regions in which the Fermi hole follows the probe electron smoothly. If a single orbital dominates any region of space, the Fermi hole resembles that orbital for any position of the probe electron in the dominated region.

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Author notes

  1. David N. Beratan

    Present address: Chemistry Department, California Institute of Technology, 91125, Pasadena, California, USA

Authors and Affiliations

  1. Paul M. Gross Chemical Laboratory, Duke University, 27706, Durham, NC, USA

    William L. Luken & David N. Beratan

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  1. William L. Luken
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  2. David N. Beratan
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Luken, W.L., Beratan, D.N. Localized orbitals and the Fermi hole. Theoret. Chim. Acta 61, 265–281 (1982). https://doi.org/10.1007/BF00550971

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  • DOI: https://doi.org/10.1007/BF00550971

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