TATB近太赫兹波段的吸收特性及其密度泛函理论计算

摘要

利用太赫兹时域光谱技术对三氨基三硝基苯（TATB）在0．2～2．5 THz 频谱范围内的吸收光谱峰值进行了测量。采用密度泛函理论模拟计算了 TATB的太赫兹频率特征吸收峰，结果表明，实测值 TATB吸收光谱峰值位于1．65，2．22 THz处，计算值分别位于1．2，1．65 THz处。理论结果与实验结果对比发现，TATB在此波段有明显的特征吸收峰，并且理论与实验在某些特征吸收峰一致性好。%The absorption spectra of TATB,in the frequency range of 0. 2 -2. 5 THz,were measured by terahertz time-domain spectroscop,and the experimental results show that the characteristic peaks of TATB are located in 1. 65 THz and 2. 22 THz. The theoretical simulation by density functional theory(DFT)shows that the characteristic peaks of TATB are located in 1. 2 THz and 1. 65 THz. The experimental results agree with the theoretical calculation results,which show that TATB has distinct characteristic absorption peaks in the frequency range of 0. 2 -2. 5 THz.