高等学校化学学报

高等学校化学学报 ›› 1999, Vol. 20 ›› Issue (10): 1609.

• 论文 • 上一篇    下一篇

两种C60双氰衍生物的结构、光谱和二阶非线性光学性质的理论研究

任爱民1, 封继康1, 刘文革2, 孙秀云1, 付伟1, 金宏威1   

  1. 1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 超分子结构及谱学开放实验室, 长春 130023;
    2. 阜新工业学校, 阜新 123000
  • 收稿日期:1998-12-01 出版日期:1999-10-24 发布日期:1999-10-24
  • 通讯作者: 封继康
  • 作者简介:任爱民,女,29岁,博士,讲师.
  • 基金资助:

    国家自然科学基金(批准号:29573104,29890210);教育部博士点专项基金

Theoretical Studies of Structures, Electronic Spectra and Nonlinear Second-order Optical Properties of Dicyano[60]fullerene Derivatives

REN Ai-Min1, FENG Ji-Kang1, LIU Wen-Ge2, SUN Xiu-Yun1, FU Wei1, JIN Hong-Wei1   

  1. 1. Institute of Theoretical Chemistry, The National Key Laboratory of Theoretical and Computational Chemistry, Key Laboratory for Supramolecular Structure and Spectroscopy, Jilin University Changchun 130023, China;
    2. Fuxin Industry College, Fuxin 123000, China
  • Received:1998-12-01 Online:1999-10-24 Published:1999-10-24

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摘要： 用INDO/2和INDO/SCI方法计算了C60(C≡N)2和C60C(C≡N)2基态电子结构和电子光谱,所得结果与实验值基本一致.在此基础上,用ZINDO-SOS方法计算了两个分子的二阶非线性光学系数βijk和βμ,并对其结果进行了分析和讨论.结果表明,乙氰基与C60相连的两种碳笼衍生物都有大的非线性光学系数,C60C(C≡N)2是有希望的非线性光学材料.

关键词: ZINDO, 电子光谱, 非线性光学系数

Abstract: The electronic structures of ground state and electronic spectra of C60C(C≡N)2and C60(C≡N)2were calculated with INDO/2 and INDO/SCI methods. The obtained results are consistent with that of experiment in general. The nonlinear second-order optical susceptibilities βijkand βμ calculations have been performed with ZINDO-SOS method on the basis of correct electronic spectra. Analysis and discussion for the obtained results have been made. The conclusion is that the both molecules C60(C≡N)2and C60C(C≡N)2have a big β value, but C60C(C≡N)2might be expected to be one kind of nonlinear optical materials.

Key words: ZINDO, Electronic spectra, Nonlinear optical susceptibilities

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