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草甘膦(glyphosate)是一种高效、低毒、非选择性的芽后除草剂。本文首先给出了草甘膦分子的空间结构图,并用近似方法(Hartree-Fock,HF)对其进行了空间结构优化;然后分别用HF和密度泛函理论(Density Functional Theory,DFT)两种方法基于基组6-31G计算了该分子的振动特性,给出了拉曼光谱和红外光谱强度图,并对比了两种算法的拉曼光谱图和其实验光谱图,结果显示很好的一致性;本文还给出了草甘膦分子的各个键长、键角等空间结构参数,并对草甘膦分子在800cm-1～1600cm-1区间的振动谱做了指认。这些工作将促进针对草甘膦分子的农药残留检测领域的研究。
Glyphosate is a highly effective, low toxicity, non-selective post-emergence herbicide. In this paper, firstly, the spatial structure of glyphosate molecule is given, and its spatial structure is optimized by the approximate method (Hartree-Fock, HF). Then, the structure of HF and Density Functional Theory (DFT) Methods Based on the basis set 6-31G, the vibrational properties of the molecule were calculated and the Raman and IR spectra were given. The Raman spectra and experimental spectra of the two algorithms were compared and the results showed good agreement In addition, the spatial structure parameters of glyphosate molecules such as bond length and bond angle were also given. The vibration spectra of glyphosate molecules in the range of 800 cm-1 ~ 1600 cm-1 were also identified. These efforts will promote research in the field of pesticide residue detection of glyphosate molecules.