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Electronic densities and valence bond wave functions

Abstract : 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.
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https://hal.archives-ouvertes.fr/hal-03678547
Contributor : Stephane Humbel Connect in order to contact the contributor
Submitted on : Wednesday, May 25, 2022 - 2:13:15 PM
Last modification on : Thursday, May 26, 2022 - 11:07:09 AM

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D. Hagebaum-Reignier, J. Racine, Stéphane Humbel. Electronic densities and valence bond wave functions. Journal of Chemical Physics, American Institute of Physics, 2022, 156 (20), pp.204310. ⟨10.1063/5.0094554⟩. ⟨hal-03678547⟩

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