GHB光学性质的DFT理论计算研究  

The Study on the Optical Properties of GHB by DFT Theoretical Calculation

作　　者：唐利斌[1,2] 姬荣斌[1] 刘树平[2] 王忆锋[1] 叶婧[2] 台国安[2] 魏长松[2] 陆志文[2] 许扬羽[2] 宋立媛[1] 陈雪梅[1] 马钰[1] 庄继胜[1] 

机构地区：[1]昆明物理研究所,云南昆明650223 [2]香港理工大学应用物理系

出　　处：《红外技术》2011年第9期512-516,共5页Infrared Technology

基　　金：国家自然科学基金项目(61106098)资助及62301110105和A0920060876项目资助

摘　　要：采用密度泛函理论(DFT)方法对γ-羟基丁酸(GHB)进行了B3LYP/6-31G水平上的分子结构优化、红外光谱、Raman光谱、紫外-可见光谱及分子前线轨道理论等计算。研究结果表明:理论计算结果与实验数据吻合得较好,对IR、THz、UV-Vis吸收光谱和Raman散射光谱中的特征峰进行了归属,发现GHB在0.1～10 THz波谱范围内有四个明显的吸收峰,分别位于0.85、2.89、7.21以及8.61 THz,GHB在紫外波段的235.50、190.23及169.79 nm有3个吸收峰。基于GHB具有特征性的IR、Raman、THz、UV-Vis光谱性质,可以使用光谱技术对GHB进行探测、识别、分析和检测。The geometry optimization,IR spectrum,Raman spectrum,UV-Vis spectrum as well as frontier molecular orbitals are calculated by using Density Functional Theory（DFT） at B3LYP/6-31G level.Research results show that the theoretical calculation results agree well with experimental data,the characteristic peaks in IR,THz,UV-Vis and Raman spectra have been assigned.It is found that GHB has four obvious absorption peaks in 0.1～10 THz range,they are located at 0.85,2.89,7.21 and 8.61 THz.GHB has three UV absorption peaks which located at 235.50,190.23 and 169.79 nm,respectively.Based on the characteristic IR,Raman,THz,UV-Vis optical properties,GHB may be detected,identified,analyzed,and inspected by means of spectroscopic technique.

关 键 词：GHB 密度泛函理论 红外光谱 RAMAN光谱 太赫兹光谱 

分 类 号：TN213[电子电信—物理电子学]