摘要
用B3LYP法,在6-31G(d,p)基组水平上计算二硝基吡唑并吡唑(DNPP)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谱及不同温度下的热力学性质,并得温度对热力学性能影响的关系式;用Monte-Carlo方法从理论上计算密度,运用Kamlet公式预测爆速。
The properties of 3,6-dinitropyrazolo [ 4,3-c ] pyrazoles （DNPP） were calculated by B3 LYP method on 6-31 G （ d, p） basis set. The steady geometric configuration,molecular orbit and bond order were obtained. The vibrational frequencies, the IR spectra and the thermodynamics properties in different temperatures of the system were obtained on the basis of vibrational analysis, the relations of the effects of temperatures on thermodynamics properties were also obtained. The density was calculated theoretically by Monte-Carlo method, and the detonation velocity was predicted by the formula of Kamlet.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2007年第8期1025-1028,共4页
Computers and Applied Chemistry
基金
火炸药"十一五"预研基金(40406020302)
关键词
二硝基吡唑并吡唑
几何构型
分子轨道
键级
IR谱
热力学性质
爆轰性能
3,6-dinitropyrazolo [ 4,3-c ] pyrazoles, geometric configuration, molecular orbit, bond order, IR spectra, thermodynamics properties, detonation property
