Deformation forces in promolecules revisited: Binding of homonuclear diatomic molecules and calculation of stretching vibrational frequencies in diatomic and larger systems - Sorbonne Université Access content directly
Journal Articles Computational and Theoretical Chemistry Year : 2016

Deformation forces in promolecules revisited: Binding of homonuclear diatomic molecules and calculation of stretching vibrational frequencies in diatomic and larger systems

Abstract

Internuclear forces in a molecule, as an integral over a geometrical factor and the electron density, can be decomposed into a part having as origin promolecular densities of the participating atoms, and a contribution from the deformation density. At the hand of homo-nuclear diatomic molecules we show that the binding energy is linked to the deformation force except for transition metal dimers. However, vibrational frequencies involving pure bond-length variations are rather well reproduced, even for heteroatomic diatomics. For larger assemblies, frequencies for bending modes are underestimated, but the model may serve for a rough analysis of a vibrational spectrum.
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hal-01383197 , version 1 (18-10-2016)

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Patrick Chaquin, Peter Reinhardt. Deformation forces in promolecules revisited: Binding of homonuclear diatomic molecules and calculation of stretching vibrational frequencies in diatomic and larger systems. Computational and Theoretical Chemistry, 2016, 1096, pp.33 - 39. ⟨10.1016/j.comptc.2016.09.031⟩. ⟨hal-01383197⟩
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