Calculations of bond dissociation energies and dipole moments in energetic materials using density-functional methods

被引：9
|
作者：
Fang-Pei, Zhang [1 ]
Xin-Lu, Cheng
Zi-Jiang, Liu
Qi-Hong, Lou
Jun, Zhou
Zhi-Jiang, Wang
机构：
[1] Chinese Acad Sci, Shanghai Inst Opt & Fine Mech, Shanghai 201800, Peoples R China
[2] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
[3] Lanzhou City Univ, Dept Phys, Lanzhou 730070, Peoples R China
来源：
JOURNAL OF HAZARDOUS MATERIALS | 2007年 / 147卷 / 1-2期
关键词：
density-functional calculations; bond dissociation energies; dipole moments;
D O I：
10.1016/j.jhazmat.2006.07.080
中图分类号：
X [环境科学、安全科学];
学科分类号：
08 ; 0830 ;
摘要：
We compare the effectiveness of six exchange/correlation functional combinations (Becke/Lee, Yang and Parr; Becke-3/Lee, Yang and Parr; Becke/Perdew-Wang 91; Becke-3/Perdew-Wang 91; Becke/Perdew 86; Becke-3/Perdew 86) for computing C-N, O-O and N-NO2 dissociation energies and dipole moments of five compounds. The studied compounds are hexabydro-1,3,5-trinitro-1,3,5-triazine (RDX), dimethylnitramine, cyanogen, nitromethane and ozone. The Becke-3/Perdew 86 in conjunction with 6-31G** is found to give the best results, although for the dipole moments of RDX, there is a slightly difference that B3P86/6-31G** is less reliable than B3P86/6-31+G**. (C) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：658 / 662
页数：5
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