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首页> 外文会议>Annual conference for chemical, biological, radiological, nuclear, and explosives (CBRNE) sensing;SPIE defense, security and sensing (DSS) symposium;Conference for chemical, biological, radiological, nuclear, and explosives (CBRNE) sensing; 20090414-16;2 >The Non-Contact Detection of Nerve Agent Simulants on US Military CARC
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The Non-Contact Detection of Nerve Agent Simulants on US Military CARC

机译：美国军事CARC上神经代理模拟物的非接触检测

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摘要

The non-contact detection of chemical warfare agent simulants is achieved in the condensed phase using polarization modulation infrared reflection-absorption spectroscopy (PMIRRAS). The G-series nerve agent simulants, trimethyl phosphate (TMP) and triethyl phosphate (TEP), are detected on US military chemical agent resistant coating (CARC) using PMIRRAS. Optimal detector angles for PMIRRAS are determined, as are absorption features which can be used to distinguish between the spectral contributions of the substrate (CARC) and the analyte (TMP or TEP). Ab initio calculations carried out at the B3LYP / 6-31G(d,p) level of theory and basis set are used to predict the most stable simulant conformations, and their harmonic (unsealed) vibrational frequencies. Ab initio vibrational frequency data is used to explain the existence of both upward-oriented and downward-oriented PMIRRAS absorption features in terms of molecular orientation at a surface and the orientation of the dipole derivative vector of a given vibrational mode.
机译：使用偏振调制红外反射吸收光谱法（PMIRRAS）在浓缩相中实现化学战剂模拟物的非接触式检测。使用PMIRRAS在美军抗化学剂涂层（CARC）上检测到G系列神经毒剂模拟物磷酸三甲酯（TMP）和磷酸三乙酯（TEP）。确定了PMIRRAS的最佳检测器角度，以及可以用来区分底物（CARC）和分析物（TMP或TEP）的光谱特征的吸收特征。在B3LYP / 6-31G（d，p）的理论和基础水平上进行的从头算计算可用来预测最稳定的模拟构象及其谐波（未密封）振动频率。从头算起的振动频率数据用于解释表面上的分子取向和给定振动模式的偶极导数向量的取向方面的向上和向下PMIRRAS吸收特征的存在。

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