TATB近太赫兹波段的吸收特性及其密度泛函理论计算  

Absorption Characteristics and Simulation of TATB Near Terahertz

作　　者：贾传强[1,2] 宋涛[2] 刘晓亚[2] 张振伟[3] 蒋刚[1] 

机构地区：[1]四川大学原子与分子物理研究所,四川成都610065 [2]中国工程物理研究院核物理与化学研究所,四川绵阳621900 [3]首都师范大学物理系,北京太赫兹波谱与成像重点实验室,北京100048

出　　处：《含能材料》2013年第4期434-438,共5页Chinese Journal of Energetic Materials

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 1-Hz 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 thatTATB has distinct characteristic absorption peaks in the frequency range of 0.2 -2.5 THz.

关 键 词：材料科学 三氨基三硝基苯（TATB） 太赫兹光谱技术 密度泛函 吸收光谱 

分 类 号：TQ560.1[化学工程—炸药化工]