Title: Variable curvature coordinates for molecular vibrations
Abstract: A class of curvilinear coordinates for describing molecular vibrations is presented. The coordinates are parametrized by their curvature. Eigenvalues and eigenfunctions for three model Hamiltonians have been calculated in these coordinates. We investigate how the separability of the eigenfunctions varies as the curvature of the coordinates is changed, and we introduce a quantitative measure of separability using natural modal expansions. For the C–H stretch–bend interaction in CHD3, improved separability is found when coordinates are used which have a greater curvature than bond-angle coordinates. We predict and explain the results of Sibert et al. [J. Phys. Chem. 87, 2032 (1983)], who found the Fermi coupling between the bend and symmetric stretch in CO2 to be the same in rectilinear and curvilinear coordinates.
Publication Year: 1989
Publication Date: 1989-07-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 37
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