含能离子盐的太赫兹光谱研究  

THz Spectroscopic Investigation of Energetic Ion Salt

作　　者：黄平[1] 邱睿[1] 

机构地区：[1]北京理工大学爆炸科学与技术国家重点实验室,北京100081

出　　处：《光谱学与光谱分析》2012年第5期1175-1179,共5页Spectroscopy and Spectral Analysis

基　　金：爆炸科学与技术国家重点实验室(北京理工大学)开放课题(YBKT11-02)项目;国家科技支撑计划课题(2008BAK40B02)资助

摘　　要：在传统硝基含能材料研究的基础上,进一步探索含能离子盐类物质的太赫兹波谱特性,拓宽太赫兹波技术在安全检测领域的应用研究范围,对新型含能离子盐(5-ATN,BMDATHBT)进行了太赫兹时域光谱和傅里叶变换红外光谱的实验测量,得到样品在0.5～8.0THz范围内的吸收频谱。基于密度泛函理论,采用Gaussian 03及Materials Studio 4.3量子化学软件分别进行单分子与晶胞形式的模拟计算,结果与实验值较为一致。研究发现,含能离子盐5-ATN,BMDATHBT具有明显的特征吸收峰,这与此类物质的结构有密切关系,离子间的相互作用及单个离子的骨架振动是离子型化合物在太赫兹频段形成吸收峰的主要原因。研究为利用太赫兹波技术检测高氮离子型化合物提供了参考。In order to further explore the terahertz spectrum characteristics of energetic ion salts on the basis of the research on traditional nitro energetic materials,and extend applicable scope of terahertz wave technology in the study of safety testing field,experimental measurement and theoretical analysis of THz spectrum for new energetic ion salts（5-ATN and BMDATHBT） were introduced.The absorption coefficient of the samples was measured in the region of 0.5~2.0 THz by time-domain spectroscopy and by Fourier transform infrared spectroscopy in the 2.0~8.0 THz region.Using the density functional theory methods,the vibration characteristics were simulated by Gaussian 03 and Materials Studio 4.3.The simulated spectrum of samples is in agreement with the experimental data.The result showed that ion salts have the typical absorption peaks that have close relation with the tribal structure,and the interaction between particles and the single skeleton vibrations of individual ion are the main reason for energetic ion salt to form absorption peak in terahertz band,which provides references for detecting high nitrogen compounds by terahertz technique.

关 键 词：物理化学 含能离子盐 太赫兹光谱技术 密度泛函 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O64[理学—物理化学]