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电子定域函数理论可以清晰和定量化描述理论化学研究的基本对象——化学键,已在原子、分子及固体体系中得到广泛应用。本文系统介绍了电子定域函数(ELF)理论方法的基本物理思想;对ELF函数的一些特点如数值稳定性、ELF与分子中的原子理论(AIM理论)方法的异同及ELF的拓扑分析进行了说明;对电子定域函数在研究原子壳层结构、化学键的性质、孤对电子的位置、反应过程化学键的断裂和生成等方面的应用进行了介绍。
Electronic localization function theory can clearly and quantitatively describe the basic research object of theoretical chemistry - chemical bonds, has been widely used in atomic, molecular and solid systems. This paper systematically introduces the basic physical ideas of the electron localized function (ELF) theoretical method. Some characteristics of the ELF function such as numerical stability, similarities and differences between the ELF and the atomic theory (AIM theory) in molecules and ELF topology analysis The application of electron localized function in the study of the atomic shell structure, the properties of chemical bonds, the position of lone pair electrons, the cleavage and formation of chemical bonds in the reaction process are introduced.