Establishment and Applications of AIM Dual Functional Analysis for Evaluation and Classification of Interactions Toward Development of Novel Properties

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We proposed AIM dual functional analysis to analyze, evaluate, and classify weak to strong interactions, systematically. The concept of dynamic nature of interactions is derived from data of perturbed structures around the fully optimized ones, which are employed in addition to those of the fully optimized structures, in our treatment. How can the perturbed structures, necessary for the analysis, be generated? Two methods were established. One employs the partial optimizations with interaction distances in question being fixed suitably (POM) and the other does the normal coordinates of internal vibrations (NIV). It was confirmed that both methods predict the dynamic nature for weak to strong interactions, very similar with each other. The method was applied to wide variety interactions and gave very good results. The application to hydrogen bonds from pure-closed shell to shard-shell regions is a typical example.