Electronic densities and valence bond wave functions

Valence bond (VB) wave functions are studied from the density point of view. The density is plotted as a difference with the quasi-state built on the same orbitals. The densities of the components of the VB wave function are also shown. The breathing orbital effect leads to small modifications of th...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 156; no. 20; p. 204310
Main Authors Hagebaum-Reignier, D, Racine, J, Humbel, S
Format Journal Article
LanguageEnglish
Published United States 28.05.2022
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Summary:Valence bond (VB) wave functions are studied from the density point of view. The density is plotted as a difference with the quasi-state built on the same orbitals. The densities of the components of the VB wave function are also shown. The breathing orbital effect leads to small modifications of the density. It is shown that while the densities of ionic and covalent components are the same, their coupling ends-up in modifications of the electronic density.
ISSN:1089-7690
DOI:10.1063/5.0094554