高等学校化学学报 ›› 1992, Vol. 13 ›› Issue (6): 809.

• 论文 • 上一篇    下一篇

关于二阶非线性光学性质的分子设计研究

封继康, 高旭岭, 孙家锺   

  1. 吉林大学化学系理论化学研究所, 长春, 130023
  • 收稿日期:1991-06-11 出版日期:1992-06-24 发布日期:1992-06-24
  • 通讯作者: 封继康

Studies on the Device of Molecules with Nonlinear Optical Second-Order Susceptibilities

FENG Ji-kang, GAO Xu-ling, SUN Jia-zhong   

  1. Department of Chemistry and Institute of Theoretical Chemistry, Jilin University, Changchun, 130023
  • Received:1991-06-11 Online:1992-06-24 Published:1992-06-24

摘要: 在INDO/CI基础上,用完全态求和公式自编程序计算二阶非线性光学系数βijk,考察了分子骨架、受电子基团或给电子基团变化对βx的影响,并设计了最大βx的化合物、计算结果均与实验值相符。

关键词: 分子设计, 二阶非线性光学系数, 激发态

Abstract: On the basis of INDO/CImethods and according to the sum-over-state expression, we design the program for calculating the nonlinear second-order optical susceptibilities βijk and examine the effect of molecular backbones, substituents of electron acceptor, and substituents of electron donor on the NLO susceptibilities βx.We also design a molecule with the biggest second-order NLO susceptibility βx.All calculated results are in good agreement with experimental results.

Key words: Molecular devices, Nonlinear second-order optical susceptibility, Excited states

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