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

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Description

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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Details 詳細情報について

  • CRID
    1874242817817872128
  • DOI
    10.1007/bf00548255
  • ISSN
    14322234
    00405744
  • Data Source
    • OpenAIRE

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