When valence bond wave functions are analyzed through QTAIM: Conceptual incompatibilities in H2

Hydrogen molecule was chosen, for simplicity, to analyze its valence bond (VB) wave function with the Quantum Theory of Atoms in Molecules (QTAIM). We find that the usual association of its covalent and ionic contributions to individual Lewis structures does not agree with the localization and delocalization indices between both hydrogens defined within the QTAIM framework. Concretely, we analyzed the dependence of both indices with the internuclear distance and with different ionic/covalent relative weightings. The results indicate that QTAIM localization and delocalization indices should not be estimated from interpretations of the VB wave function in terms of the Lewis model.