梯恩梯拉曼光谱的密度泛函计算  

Density Functional Theory Calculation on Raman Spectra of 2,4,6-Trinitrotoluene

作　　者：张洋洋 陈明华 肖程 黄伟佳 曹庆国[3] 贾昊楠 ZHANG Yangyang;CHEN Minghua;XIAO Cheng;HUANG Weijia;CAO Qingguo;JIA Haonan(The No. 32181 st Troop of PLA,Shijiazhuang 050003,China;Army Engineering University of PLA,Shijiazhuang 050003,China;The No. 73906 th Troop of PLA,Nanjing 210041,China)

机构地区：[1]中国人民解放军32181部队 [2]陆军工程大学 [3]中国人民解放军73906部队

出　　处：《兵器装备工程学报》2019年第2期211-214,共4页Journal of Ordnance Equipment Engineering

基　　金：国家自然基金项目(61471385)

摘　　要：为了更加详细地了解梯恩梯的物质结构,采用常规拉曼光谱对其进行检测,并通过密度泛函B3LYP/6-311++G(d,p)方法对其分子进行几何结构优化,计算梯恩梯的拉曼光谱;将模拟得到的拉曼光谱数据与实验数据以及多篇参考文献中报道的拉曼光谱数据进行对比;结果表明:当频率在200～3 000 cm-1内,模拟结果与实验结果非常接近,可靠性较高。In order to access to the material structure of 2, 4, 6-Trinitrotoluene (TNT) in detail, Raman spectra and Density Function Theory (DFT) were carried out. At the B3LYP/6-311++G (d, p) level, DFT method was used to simulate the molecular structure of TNT. Raman intensities of TNT was also calculated. The theoretical spectrograms were compared with the experimental Raman spectra and the reported Raman spectra of several references. It is shown that the scaled vibrational frequencies (200~ 3 000 cm -1 ) seem to coincide with the experimentally observed values with acceptable deviation.

关 键 词：梯恩梯 密度泛函方法 拉曼光谱 模拟计算 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O641-3[理学—物理化学]