Calculations of bond dissociation energies and dipole moments in energetic materials using density-functional methods.
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**.
Zhang
Fang-Pei
FP
Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai 201800, PR China. zhangfangpei@163.com
Cheng
Xin-Lu
XL
Liu
Zi-Jiang
ZJ
Lou
Qi-Hong
QH
Zhou
Jun
J
Wang
Zhi-Jiang
ZJ
D004123:Dimethylamines / Q000737:chemistry; D008697:Methane / Q000031:analogs & derivatives / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D009570:Nitriles / Q000737:chemistry; D009574:Nitro Compounds / Q000737:chemistry*; D009595:Nitroparaffins / Q000737:chemistry; D010126:Ozone / Q000737:chemistry*; D014227:Triazines / Q000737:chemistry
D004123:Dimethylamines; D009570:Nitriles; D009574:Nitro Compounds; D009595:Nitroparaffins; D014227:Triazines; C011206:cyanogen; D010126:Ozone; C013962:dimethylnitramine; D008697:Methane; C008640:nitromethane; C009160:cyclonite