Theoretical investigation of nonlinear properties of electrooptical chromophores  

作　　者：ZhouYu-fang ZhuangDe-xin 

机构地区：[1]SchoolofPhysicsandMicroelectronics,ShandongUniversity,Jinan250100,P.R.China

出　　处：《原子与分子物理学报》2004年第B04期319-322,共4页Journal of Atomic and Molecular Physics

基　　金：SupportedbytheScienceFoundationofShandongProvinceinChina (Y2 0 0 2A0 6) .

摘　　要：Organic electrooptical （EO） chromophores are now gaining more attention because the property of organic photorefrative （PR） materials could be controlled by doped EO chromophores. In this paper, nonlinear optical （NLO） properties of a new group of organic electrooptical chromophores, synthesized recently in our laboratory, were elucidated theoretically with the quantum chemical density functional theory （DFT） and the intermediate neglect of differential overlap Hamilton and the configuration interaction （INDO/CI）, as well as semiemperical Austin Model 1 （AM1） methods. The electronic transition intensity, dipole moment and the second-order polarizability were obtained. The results show this group of chromophores possess appropriate optical absorption property and good electrooptical property and optical activity. The second-order polarizabilities β are as large as the order of 10-29 to 10-28 ESU, indicating the promising applications in the future. The physical mechanism of NLO is discussed by means of molecular orbital and electronic charge distribution.Organic electrooptical (EO) chromophores are now gaining more attention because the property of organic photorefrative (PR) materials could be controlled by doped EO chromophores. In this paper, nonlinear optical (NLO) properties of a new group of organic electrooptical chromophores, synthesized recently in our laboratory, were elucidated theoretically with the quantum chemical density functional theory (DFT) and the intermediate neglect of differential overlap Hamilton and the configuration interaction (INDO/CI), as well as semiemperical Austin Model 1 (AM1) methods. The electronic transition intensity, dipole moment and the second-order polarizability were obtained. The results show this group of chromophores possess appropriate optical absorption property and good electrooptical property and optical activity. The second-order polarizabilities β are as large as the order of 10^(-29) to 10^(-28) ESU, indicating the promising applications in the future. The physical mechanism of NLO is discussed by means of molecular orbital and electronic charge distribution.

关 键 词：量子化学计算 非线性光学性质 有机电光发色团 分子物理学 

分 类 号：O561.2[理学—原子与分子物理]