摘要
用B3LYP方法在6-31+G(d,p)基组水平上计算4,4’-二硝基双呋咱醚(FOF-1)的性能,得其稳定的几何构型、分子轨道及键级;在振动分析的基础上求得体系的振动频率、IR谱图及不同温度下的热力学性质,并得到温度对热力学性质影响的关系式;用Monte-Carlo方法从理论上计算密度,设计等键反应计算得到标准生成焓,运用Kamlet-Jacobs公式预测爆轰性能。
The properties of 4,4'-Dinitrodifurazzlyl Ether by quantum chemistry were calculated by B3LYP methd on 6-31+G(d,p) basis set.The vibrational frequencies,the IR spectra and thd thermodynamics properties in different temperatures of the system were obtamea on the basis of vibrational analysis,the ralationof the effects of temperatures on thermodynamics properties were also obtained.The density was calculated theoretically by Monte-Carlo method,In order to calculate standard enthalpies of formation,isodesmic reactions were designed,and the detonation velocity was predicted by the formula of Kamlet-Jacobs.
出处
《机械管理开发》
2012年第1期12-14,共3页
Mechanical Management and Development
关键词
4
4’-二硝基双呋咱醚
几何构型
分子轨道
爆轰性能
4,4'-Dinitrodifurazalyl Ether
geometric configuration
molecular orbit
detonation velocity
