Zhang Fang-Pei, Cheng Xin-Lu, Liu Zi-Jiang, Lou Qi-Hong, Zhou Jun, Wang Zhi-Jiang
Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai 201800, PR China.
J Hazard Mater. 2007 Aug 17;147(1-2):658-62. doi: 10.1016/j.jhazmat.2006.07.080. Epub 2007 Mar 19.
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**.
我们比较了六种交换/相关泛函组合（Becke/Lee、Yang和Parr；Becke-3/Lee、Yang和Parr；Becke/Perdew-Wang 91；Becke-3/Perdew-Wang 91；Becke/Perdew 86；Becke-3/Perdew 86）用于计算五种化合物的C-N、O-O和N-NO2离解能以及偶极矩的有效性。所研究的化合物为六氢-1,3,5-三硝基-1,3,5-三嗪（RDX）、二甲基硝胺、氰、硝基甲烷和臭氧。发现Becke-3/Perdew 86结合6-31G能给出最佳结果，不过对于RDX的偶极矩，存在细微差异，即B3P86/6-31G比B3P86/6-31+G**可靠性稍低。
