How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective.

However, as we will discuss below, in the case that a single structure cannot describe the full wave function accurately, i.e., in the case of extensively delocalized species, the resonance energy can be quite significant, and fluctuations in this quantity along the reaction coordinate will directly affect the curvature of the PES ( vide infra ).

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