研究分子间相互作用是了解液体,固体性质和结构以及气体性质的关键,也是研究化学和生物化学催化机制及化学反应途径的重要方面.因此,近几年来这个领域的理论和实验研究引起了人们广泛的兴趣并取得了长足的进步.特别值得指出的是Morokuma等提出的基于单行列式从头算的能量分解法,较好地解决了很多体系中分子间相互作用的本质问题,受到了理论化学界的普遍重视.但是这种方法很费计算机时间,对于较大的体系,特别是含有重原子的体系,应用受到了限制.因此简化这种方法,使它能够比较容 Studying intermolecular interactions is the key to understanding the properties of liquids, solids, structures, and gases, and is also an important aspect of studying chemical and biochemical catalysis mechanisms and chemical reaction pathways. Therefore, in recent years theoretical and experimental research in this area has caused people Widespread interest and made considerable progress.Especially worth noting that Morokuma et al proposed energy decomposition based on the ab initio method, which solves the essential problem of the intermolecular interaction well in many systems, has been the theoretical chemistry However, this method is computationally expensive and restricts the application of larger systems, especially heavy atom-containing systems, and therefore simplifies this method to make it more tolerant