河南科技大学学报（自然科学版）2012，Vol.33Issue(3)：80-84,5.
硝酸酯含能材料中O-N键离解能的计算
Calculation of Bond Dissociation Energies of O ?N Bond for Some Nitroester Energetic Materials
摘要
Abstract
The bond dissociation energies( BDE ) of the four compounds were calculated by employing the three hybrid density functional methods of B3LYP.B3PW91 , B3P86 with 6-31G* * and 6-311G' ' basis sets. The computed BDEs were compared with the available experimental results. It is demonstrated that the B3P86 method with 6-31G* * basis set can obtain satisfactory bond dissociation energies, which are in extraordinary agreement with the experimental data. Using the method, the BDEs for other 19 nitroester energetic materials were calculated. Further study was performed by comparing the bond dissociation of the C - NO2 ,N - NO2 and O - NO2 bond. It is found that the BDEs of the C -N02 bond and the N - NO2 bond are bigger than the BDE of the O - NO2 bond for the compound having one O - NO2 bond.N - NO2 bond and C - NO2 bond.关键词
键离解能/密度泛函理论/硝酸酯类含能材料/几何优化Key words
Bond dissociation energy/ Density functional theory/ Nitroester energetic materials/ Geometry optimization分类
数理科学引用本文复制引用
汤正新,李小红,张瑞州..硝酸酯含能材料中O-N键离解能的计算[J].河南科技大学学报（自然科学版）,2012,33(3):80-84,5.基金项目
国家自然科学基金项目(10774039) （10774039）
