| In this thesis, Nerve agents in the mid-infrared and Terahertz absorption character was investigated, as well as its molecular structure was optimized calculated by DFT, This article is mainly divided into two parts:First, Nerve agent was tested and analyzed making use of infrared spectroscopy. Then its molecular structure was optimized and the lowest energy points were obtained by the density functional theory (DFT) with the packages of Gaussian03 software. The absorption frequencies of the nerve agent were calculated by the same basis and theory. The infrared spectra were compared between the experimental results and the calculation. Good agreements were got and the analysis of the spectra was tried. It's showed that the simulation of infrared spectra of substance by Gaussian03 software is very significance.Second,The THz spectrum of the nerve agent was simulated. Because the spectrum of substance in mid-infrared band is very complex and intensive, furthermore some of them are very similar, so we identificate different substance only according to the spectrum in mid-infrared band is very difficult. In this thesis, we obtained the THz spectrum of four kinds of nerve agent by the density functional theory (DFT) with the packages of Gaussian03 software. And the analysis of the spectra was tried.It is a good supplementary for the mid-infrared spectroscopy in etection and identification .The contents of the thesis were arranged as follows.Chapter1 was introduces the jeopardise of nerve agents, as well as the common methods in detecting them.Chapter2 was introduces the infrared absorption spectra of the theoretical foundation and the oretical foundation of the THz time-domain spectroscopy .Chapter3 was introduces Principle Quantum Calculation.Chapter4 discussed the main work of this thesis——the spectra of nerve agents in mid-infrared.Chapter5 discussed the other main work of this thesis——the THz spectrum of Nerve agents.Chaper6 was the summary of this thesis. |
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