摘要
密度泛函方法和Hartree-Fock方法在预测分子稳定性方面,得到了广泛应用。然而,越来越多的证据表明,目前流行的密度泛函存在一些致命缺陷,比如误差随体系的增大而增大,系统低估反应能垒,无法正确描述范德华相互作用,系统低估解离能等。而且Hartree-Fock方法对键解离能的描述也存在缺陷。本文首先采用7种DFT方法、G4方法对碳作为受体的配合物的几何构型进行了优化,对总能量、结合能以及这些配合物内C-N,C-P两种键解离能进行了计算,以比较它们的稳定性。在此基础上,对计算结果与实验值和高精度G4值进行了比较,来评价密度泛函方法的表现。
Density functional method and the Hartree-Fock method have been widely applied in predicting molecular stability.However,more and more evidence reveals that the current density functional has some fatal defects.For example,1.Error increases with the expansion of the system,2.The reaction energy barrier was underestimated systematically,3.Unable to correctly describe the Van der Waals＇ interaction,4.The dissociation energy was underestimated systematically etc..And Hartree-Fock method has its flaws also at the description of the bond dissociation energy.In this paper,the simulation calculation on carbon complexes in the purpose of analyzing bond dissociation energy of C-N and C-P has been carried on by using 7 kinds of DFT methods,G4 method,and their geometric configurations have been optimized,total energy,binding energy have been analyzed.On the bases,calculation results of the stability of C-N and C-P have been compared with the experimental results and High precision G4 value.
出处
《山西大同大学学报（自然科学版）》
2013年第2期43-45,共3页
Journal of Shanxi Datong University(Natural Science Edition)
关键词
配位键
配合物
键解离能
密度泛函理论
coordination bond
complex
bond dissociation energy
density functional theory
