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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 B3LYP method was used to calculate the stability of dinitropyrazolopyrazole (DNPP) at the 6-31G (d, p) basis level to obtain its stable geometry, molecular orbital and bond order. In the vibration analysis Based on the vibrational frequency, IR spectrum and thermodynamic properties at different temperatures, the relationship between temperature and thermodynamic properties was obtained. The density was calculated theoretically by Monte-Carlo method, and the detonation velocity was predicted by Kamlet formula.