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根据密度泛函理论,分子的电子密度确定了该体系基态下的所有性质,其中包括结构和反应活性.如何运用电子密度泛函有效地预测分子反应活性仍然是一个有待解决的难题.密度泛函活性理论(DFRT)倾力打造这样一个理论和概念架构,使得运用电子密度以及相关变量准确地预测分子的反应特性成为可能.信息理论方法的香农熵和费舍尔信息就是这样的密度泛函,研究表明,它们均可作为反应活性的有效描述符.本文将在DFRT框架中介绍和引进三个密切相关的描述符,Rényi熵、Tsallis熵和Onicescu信息能.我们准确地计算了它们在一些中性原子和分子中的数值并讨论了它们随电子数量和电子总能量的变化规律.此外,以第二阶Onicescu信息能为例,在分子和分子中的原子两个层面上,系统地考察了其随乙烷二面角旋转的变化模式.这些新慨念的引入将为我们深入洞察和预测分子的结构和反应活性提供额外的描述工具.
According to the density functional theory, the electron density of the molecule determines all the properties of the ground state, including the structure and reactivity. How to effectively predict the molecular reactivity using electron density functional theory remains a problem to be solved. The theory of activity (DFRT) tries its best to create such a theoretical and conceptual framework that makes it possible to predict accurately the reaction characteristics of molecules using electron densities and related variables. The Shannon entropy and Fisher’s information of the information theory method is such a density functional, Studies have shown that both of them can be used as effective descriptors of reactivity.In this paper, we introduce and introduce three closely related descriptors, Rényi entropy, Tsallis entropy and Onicescu information energy in the DFRT framework.We calculate them accurately in some Sex atoms and molecules and discuss their variation with the number of electrons and the total energy of electrons.In addition, taking the second order Onicescu information energy as an example, we systematically investigate the two levels of atoms in molecules and molecules Its mode of rotation with the dihedral angle of ethane.The introduction of these new ideas will give us insight into and predict the molecular knot Structure and reactivity provide additional descriptive tools.