含能材料中键离解能的密度泛函理论计算

Calculations of bond dissociation energies and dipole moments in eneretic materials density functional methods

通过计算一个包括臭氧 ,硝基甲烷以及 1 ,3 ,5 三硝基 1 ,3 ,5 三氮杂环已烷 (RDX)在内的典型系统的键离解能 ,对由四种交换 /相关函数 (BLYP ,B3LYP ,B3PW 91和B3P86 )加上不同的基函数组合而成的多种密度泛函方法的准确性进行了比较研究。结果表明 :B3P86 / 6 - 3 1G 是计算该系统C -NO2 ,O -O和N -NO2

The accuracy of four exchange/correlation functional combinations (BLYP, B3LYP, B3PW91 and B3P86) in combination with different basis sets are evaluated for computing bond dissociation energies of a typical system containing ozone, nitromethane and hexahydro-1, 3,5-trinitro-1,3,5-triazine (RDX). Results indicate: the B3P86/6-31G^(**) is the most reliable method for the evaluation of C-NO_2, O-O and N-NO_2 bond dissociation energies of this system.