化学学报 ›› 1999, Vol. 57 ›› Issue (10): 1075-1080. 上一篇    下一篇

研究论文

不对称二苯乙炔系列衍生物的二阶非线性光学性质的ZINDO-SOS 研究

付伟;封继康;任爱民;崔勐;孙秀云;李耀先   

  1. 吉林大学理论化学研究所.长春(130023);吉林大学理论化学计算国家重点实验 室;吉林大学超分子结构及谱学开放实验室;吉林大学化学系.长春(130023)
  • 出版日期:1999-10-15 发布日期:1999-10-15

A ZINDO-SOS study on nonlinear second-order optical properties of unsymmetric bis(phenylethynyl) benzene series derivatives

Fu Wei;Feng Jikang;Ren Aimin;Cui Meng;Sun Xiuyun;Li Yaoxian   

  1. Jilin Univ, Inst Theoret Chem.Changchun(130023);Jilin Univ, Dept Chem.Changchun(130023)
  • Online:1999-10-15 Published:1999-10-15

在ZINDO方法基础上,按完全态求和(SOS)公式编制了计算分子二阶非线性光学系数β~i~j~k,β~μ的程序;研究了不对称二苯乙炔系列衍生物的结构和非线性光学性质;计算了不对称二苯乙炔系列衍生物的UV光谱,偶极矩,β~μ,β~0,μβ,μβ~0,及激发态电荷转移;考察了分子共轭链长、给电子基团对β~μ的影响。并对上述结果在微观上给予了解释。

关键词: 二苯乙炔, 非线性光学, 电荷转移, 国家教委高等学校博士学科点专项科研基金

On the basis of ZINDO methods using the sum-over-states expression, we have devised the program for the calculation of nonlinear second- order optical susceptibilities β~i~j~k and β~μ of molecules, and studied the structures and nonlinear optical properties of unsymmetric bis(phenylethynyl) benzene series derivatives. The UV- spectrum, μ, β, μβ, β~0, μβ~0, and the charge-transfer of excited state of unsymmetric bis(phenylethynyl) benzene series derivatives were calculated. The influence of the molecular conjugated chain length and the electron-donating group on β~μ was examined. Microscopic explanations for the calculated results are given.

Key words: TOLANE (=DIPHENYLACETYLENE), NON LINEAR OPTICS, CHARGE TRANSFER

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