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Journal Articles Journal of Chemical Physics Year : 2022

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 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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hal-03678547 , version 1 (25-05-2022)



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


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