高等学校化学学报

高等学校化学学报 ›› 1998, Vol. 19 ›› Issue (11): 1789.

• 论文 • 上一篇    下一篇

(二噻吩[3,2-b:3',2'-d]环戊烷-4-亚基)C60中的分子轨道相互作用及其电子光谱和二阶非线性光学性质

孙秀云, 封继康, 田维全, 任爱民, 葛茂发, 孙家锺   

  1. 吉林大学理论化学计算国家重点实验室, 长春, 130023
  • 收稿日期:1997-09-02 出版日期:1998-11-24 发布日期:1998-11-24
  • 通讯作者: 封继康
  • 作者简介:孙秀云,女,32岁,博士研究生.
  • 基金资助:

    国家自然科学基金(批准号:29890210)、高等学校博士点基金和吉林大学分子结构及谱学开放实验室资助课题.

The MO Interaction in (Dithiophene[3,2-b:3',2'-d] cyclopentan-4-ylidene)fullerene[60]and Its Electronic Spectrum and Second-order Optical Property

SUN Xiu-Yun, FENG Ji-Kang, TIAN Wei-Quan, REN Ai-Min, GE Mao-Fa, SUN Jia-Zhong   

  1. The National Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun, 130023
  • Received:1997-09-02 Online:1998-11-24 Published:1998-11-24

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摘要： 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的程序.研究了(二噻吩[3,2-b:3',2'-d]环戊烷-4-亚基)C60中的分子轨道相互作用,计算了该分子的电子光谱和二阶非线性光学系数卢,前者与实验结果吻合较好,后者属于理论预测性质.

关键词: (二噻吩[3, 2-b:3', 2'-d]环戊烷-4-亚基)C60, 分子轨道相互作用, 电子光谱, 二阶非线性光学系数&beta

Abstract: On the basis of ZINDOmethods, according to the Sum-Over-States (SOS) formula, the program for the calculation of second-order optical susceptibility β has been devised. The MOinteraction in (dithiophene 3,2-b:3',2'-d cyclopentan-4-ylidene)fullerene 60 has been studied, moreover, the electronic spectrum and second-order optical susceptibility of this molecule have been calculated. The former is in good accordence with the experimental result, and the latter is a theoretical prediction.

Key words: Dithiophene[3,2-b',2'-d]cyclopentan-4-ylidene)fullerene[60], MO interaction, Electronic spectrum, Second-order optical susceptibility

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