Inverse Versus Normal Behavior of Interactions, Elucidated Based on the Dynamic Nature with QTAIM Dual-Functional Analysis.

In QTAIM dual-functional analysis, () is plotted versus () - ()/2 for the interactions, where () and () are the total electron energy densities and potential energy densities, respectively, at the bond critical points (BCPs) on the interactions in question. The plots are analyzed by the polar (, ) coordinate representation for the data from the fully optimized structures, while those from the perturbed structures around the fully optimized structures are analyzed by (, ). corresponds to the tangent line of the plot, and is the curvature; and are measured from the -axis and -direction, respectively.