Modeling the THz spectrum of the bentazon  

作　　者：王花丽 王强 

机构地区：[1]Department of Quality and Safety Engineering,China Jiliang University

出　　处：《Chinese Optics Letters》2011年第11期53-57,共5页中国光学快报（英文版）

基　　金：supported by the National Quality Supervision and Inspection Public Welfare Project of China (No. 200910181);the National Natural Science Foundation of China (No. 60902095)

摘　　要：Terahertz （THz） spectra of bentazon are determined within the range of 0.3 2.4 THz at room temperature.Density functional methods are used to compute the THz spectra using three different programs：Gaussian03 for isolated-molecule form,DMol 3 and CRYSTAL09 for solid-state forms.Among the three,the computed THz spectrum of CRYSTAL09 shows better bond length and angle agreements with Xray experimental results,and corresponds with observed THz experiment spectral characteristics.The isolated-molecule vibrational mode values are less by half than those derived from solid-state calculations.The last five peak positions of the two solid-state computations coincide with each other.Moreover,all the experimental THz absorption peaks are assigned by utilizing CRYSTAL09.Terahertz （THz） spectra of bentazon are determined within the range of 0.3 2.4 THz at room temperature.Density functional methods are used to compute the THz spectra using three different programs：Gaussian03 for isolated-molecule form,DMol 3 and CRYSTAL09 for solid-state forms.Among the three,the computed THz spectrum of CRYSTAL09 shows better bond length and angle agreements with Xray experimental results,and corresponds with observed THz experiment spectral characteristics.The isolated-molecule vibrational mode values are less by half than those derived from solid-state calculations.The last five peak positions of the two solid-state computations coincide with each other.Moreover,all the experimental THz absorption peaks are assigned by utilizing CRYSTAL09.

关 键 词：OPTICS PHYSICS 

分 类 号：O433.1[机械工程—光学工程]