吗啡拉曼光谱的密度泛函理论计算及其应用研究
Density Functional Theory Study on Raman Spectra of Morphine Drugs and Its Application

本课题基于密度泛函理论的吗啡类分子结构与光谱的研究，利用6-311+G*机组对吗啡类毒品分子进行几何构型优化，并通过频率计算，获得吗啡类毒品的拉曼光谱，在此基础上，用高斯计算软件对分子的振动模式进行详细的分析，探讨吗啡类分子理论计算拉曼光谱与实际检测拉曼光谱的差异，得到其识别模型，为吗啡类分子实际检测提供理论基础，以此来达到监控监测吗啡类毒品的目的。
Based on the research of molecular structure and spectrum of morphine based on density functional theory, this topic uses 6-311+G* to optimize the geometric configuration of morphine molecules, and obtains Raman spectrum of morphine drugs through frequency calculation. On this basis, it uses gauss view software to analyze the vibration mode of molecules in detail, discusses the difference between theoretical Raman spectrum of morphine molecules and actual Raman spectrum of detection, and the conclusion provides theoretical basis for the actual detection of morphine molecules, so as to achieve the purpose of monitoring and monitoring morphine drugs. The research results provide a theoretical basis for the rapid detection of morphine and other drugs in the future.