ISSN:
1432-2234
Keywords:
Momentum density
;
BH 2 − and BH 2 +
;
geometries of ∼
;
virial theorem
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00548255
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