Applications of Normal Coordinates of Internal Vibrations to Generate Perturbed Structures: Dynamic Behavior of Weak to Strong Interactions Elucidated by Atoms-in-Molecules Dual Functional Analysis

Normal coordinates of internal vibrations (NIV) are employed to generate the perturbed structures necessary in the atoms-in-molecules (AIM) dual functional analysis for a wide range of weak to strong interactions. Hb(rc) are plotted versus Hb(rc) − Vb(rc)/2 [= (2/8m)∇2ρb(rc)] at bond critical points in the treatment, which incorporates the classification of interactions by signs of ∇2ρb(rc) and Hb(rc). The plots are analyzed using the polar (R,...