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The spatial distribution of localized molecular orbital densities

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Abstract

The widely-employed “principal lobe” description of localized molecular orbitals is evaluated. Spatial decompositions of bond and lone pair LMO densities for a series of ten-electron hydrides are presented. “Tail” populations are ≃ 10 % of the total. The 0.001 electron a.u.−3 contour of the principal lobe contains ≃ 90 % of the pair population. A recent statistically defined cone model of valence orbital distribution correctly locates the central 45–50 % of the density. An earlier ellipsoidal model volume encompasses a much smaller fraction of the population, in agreement with its predictions on “ideal” Gaussian distributions.

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Authors and Affiliations

  1. Centre de Mécanique Ondulatoire Appliquée, 23, rue du Maroc, F-75019, Paris, France

    Michael E. Stephens

  2. Quantum Theory Group, Physical Institute of the Technical University of Budapest, 1111 Budapest, Budafoki ut 8, Hungary

    Ede Kapuy & Cornelia Kozmutza

Authors
  1. Michael E. Stephens
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  2. Ede Kapuy
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  3. Cornelia Kozmutza
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Stephens, M.E., Kapuy, E. & Kozmutza, C. The spatial distribution of localized molecular orbital densities. Theoret. Chim. Acta 45, 111–120 (1977). https://doi.org/10.1007/BF00552545

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