葡萄糖与果糖太赫兹吸收谱仿真计算  

Simulation calculation of glucose and fructose terahertz absorption spectra

作　　者：刘智星 舒敬懿 赵国忠[1] LIU Zhixing;SHU Jingyi;ZHAO Guozhong(Department of Physics,Capital Normal University,Beijing 100048,China)

机构地区：[1]首都师范大学物理系,北京100048

出　　处：《太赫兹科学与电子信息学报》2023年第9期1073-1079,共7页Journal of Terahertz Science and Electronic Information Technology

摘　　要：利用Gaussian软件,选取密度泛函理论(DFT)、哈特里—福克理论(HF)对葡萄糖、果糖的单分子在0~3 THz波段的吸收谱进行仿真计算,并与参考文献中的实验结果进行比对。仿真计算结果验证了利用Gaussian软件进行单分子吸收谱计算的可行性。最后基于密度泛函理论得到的结果分析了不同位置吸收峰对应的分子内振动模式。Gaussian software,Density Functional Theory(DFT)and Hartl-Fokker theory(HF)are selected to simulate the absorption spectra of glucose and fructose single molecules in the 0~3 THz band,and the results are compared with that in the reference literatures.The feasibility of using Gaussian software for single molecule absorption spectra calculation is verified,and the intramolecular vibration patterns corresponding to the absorption peaks at different locations are analyzed based on the results obtained by DFT.

关 键 词：太赫兹吸收谱 密度泛函理论 哈特里—福克理论 葡萄糖 果糖 振动模式 

分 类 号：TN201[电子电信—物理电子学]