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化学学报
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化学学报 ›› 2000, Vol. 58 ›› Issue (12): 1582-1588. 上一篇    下一篇

研究论文

C~6~0-TTF及其衍生物的二阶非线性光学性质的理 论研究

张锁秦;封继康;任爱民;付伟;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
  • 发布日期:2000-12-15

theoretical study on the structure, electronic spectra and nonlinear second-order optical properties of C~6~0-TTF cyclohexene-fused dyads

Zhang Suoqin;Feng Jikang;Ren Aimin;Fu Wei;Li Yaoxian   

  1. Jilin Univ, Inst Theoret Chem.Changchun(130023)
  • Published:2000-12-15

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采用ZINDO系列方法优化了环状桥联的C~6~0-TTF分子及其6个衍生物的几何构型，研究了各分子的稳定构型并以稳定构型为基础，计算了这些分子的电子光谱，二阶非线性光学系数β~μ，β~0，及激发态电荷转移，考察了取代基变化对β~μ的影响，并对上述结果在微观上给予了解释。

关键词: 富勒烯, 非线性光学, 光学性质, 电荷转移

A program for calculating nonlinear second-order optical susceptibilities β~i~j~k and β~μ using the ZINDO methods based on the Sum-Over-states (SOS) formula has been devised. A total of seven C~6~0-TTF cyclohexene-fused dyads were investigated. the stable structure, electronic spectra and nonlinear second-order optical property were studied. The results show that the calculated electronic spectra of the studied molecules are consistent well with the experimental ones. It is concluded that the substitutes have a great influence on the nonlinear second-order optical properties of studied molecules. And the calculated results have been explained.

Key words: FULLERENES, NON LINEAR OPTICS, OPTICAL PROPERTIES, CHARGE TRANSFER

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