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Momentum density and molecular geometry. Bent BH −2 and linear BH +2

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Abstract

Based on a special form of the molecular virial theorem, the recently proposed method of momentum density for interatomic interactions is here applied to the problem of molecular geometry. Two molecules BH −2 and BH +2 , which have the same nuclear framework but favor respectively bent and linear conformations, are comparatively studied. Using an approximate Hartree-Fock momentum density, the total molecular energy (including the nuclear repulsion) is partitioned into orbital components, and a geometry correlation diagram is derived. An atom-bond partitioning of the total energy is also examined based on the one- and two-center decomposition of the momentum density.

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Authors and Affiliations

  1. Department of Applied Chemistry and Department of Applied Science for Energy, Muroran Institute of Technology, Muroran, 050, Hokkaido, Japan

    Toshikatsu Koga

  2. Faculty of Living Science, Kyoto Prefectural University, 606, Kyoto, Japan

    Hisayoshi Kobayashi

Authors
  1. Toshikatsu Koga
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  2. Hisayoshi Kobayashi
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Koga, T., Kobayashi, H. Momentum density and molecular geometry. Bent BH −2 and linear BH +2 . Theoret. Chim. Acta 65, 303–310 (1984). https://doi.org/10.1007/BF00548255

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  • DOI: https://doi.org/10.1007/BF00548255

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