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

我们提出了AIM双功能分析来系统地分析、评估和分类弱相互作用和强相互作用。相互作用的动态性质的概念是来自周围的完全优化的，这是除了那些完全优化的结构，在我们的治疗中采用的扰动结构的数据。如何生成分析所需的扰动结构？建立了两种方法。一个采用局部优化的相互作用距离被适当固定的问题（POM）和其他的正常坐标的内部振动（NIV）。据证实，这两种方法预测的动态性质弱到强的相互作用，非常相似的彼此。该方法应用于多种互作，取得了很好的效果。从纯封闭壳层到碎片壳层区域的氢键应用就是一个典型的例子。

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.