α-HMX的太赫兹波吸收特性及理论计算

Absorption Characteristics and Theoretical Calculation of Terahertz Wave for α-HMX

为完善多晶型HMX光谱学表征,利用太赫兹时域光谱技术开展了α-HMX的太赫兹光谱实验与分析研究。得到了α-HMX的太赫兹吸收光谱与吸收特征峰。以密度泛函理论多种函数模型为基础,开展了α-HMX的分子振动频率计算工作,并对比了各函数模型下的计算值与实验值。结果表明,计算所得α-HMX分子振动频率与太赫兹实验光谱有较好的一致性,太赫兹吸收光谱中的特征峰的形成与分子振动密切相关。α-HMX晶体0.82THz吸收频率是由一对硝基对称摆动形成,1.51THz吸收频率是由另一对硝基对称摆动形成,而1.93THz吸收频率的形成来源于硝基的摆动、扭动以及C—H键的扭动等行为。

To improve the characterization of the polycrystalline HMX spectroscopy,the terahertz spectrum experiment and analysis study of α-HMX were carried out using a terahertz time-domain spectroscopy. The terahertz absorption spectrum and characteristic absorption peaks of α-HMX were obtained. Based on a variety of function model of density functional theory, the calculation work of the molecular vibration frequency of α-HMX was performed. The consistency of calculated result under the various function models with the experimental data was compared. Results show that the 0.82 THz absorption frequency of α-HMX crystal is formed by the symmetrical swing of a pair of nitro groups. The 1.51 THz absorption frequency is formed by the symmetrical swing of another pair of nitro groups. The formation of 1.93 THz absorption frequency is derived from the swing and twisting of nitro groups, and a twisting of the C—H group etc. behaviors