Density Functional Theory Study of Infrared and Ultraviolet Spectra of Urea L-Malic Acid  

作　　者：Yan-lan Zhang Hong-yan Wang Dong-sheng Jiao Yong-hong Hu 

机构地区：[1]Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China [2]College of Sciences, Southwest Jiaotong University, Chengdu 610031, China [3]College of Life Science and Pharmaceutical Engineering, Nanjing University of Technology, Nanjing 210009, China

出　　处：《Chinese Journal of Chemical Physics》2008年第6期535-540,共6页化学物理学报（英文）

基　　金：ACKNOWLEDGMENTS This work was supported by the Program for New Century Excellent Talents in University, the Science and Technology Foundation for Young Scholars in Sichuan Province, and the National Natural Science Foundation of China （No.10774104）.

摘　　要：Urea L-malic acid, a new second order nonlinear optical crystal, was studied using density functional theory （DFT）. PBEPBE/6-31＋G（d,p） method, the optimal method for comparing the results from the several DFT methods, was chosen to study the molecular structure. Infrared and ultraviolet-visible spectra were obtained and compared with experiments. The ultraviolet-visible spectrum was also analyzed by the molecular orbital population. The geometries, and the infrared and ultraviolet-visible spectra in water were studied using DFT methods in combination with the polarized continuum model to predict the perturbations by the solvent effect.

关 键 词：Urea L-malic acid Density functional theory Molecular structure Infrared spectrum Ultraviolet-visible spectrum 

分 类 号：O641.121[理学—物理化学] O657.33[理学—化学]