Momentum density and molecular geometry. Bent BH 2 ? and linear BH 2 +
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説明
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.
収録刊行物
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- Theoretica Chimica Acta
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Theoretica Chimica Acta 65 303-310, 1984-01-01
Springer Science and Business Media LLC
