SIOC English
化学学报
高级检索

化学学报 上一篇    下一篇

研究论文

(4, 5-二氮杂-9-亚芴基)碳60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   

  1. 吉林大学理论化学计算国家重点实验室
  • 发布日期:1999-01-15

The MO interaction in (4, 5-diazafluoren-9-ylidene) fullerene[60] and its electronic spectrum and second-order optical property

Sun Xiuyun;Feng Jikang;Tian Weiquan;Ren Aimin;Ge Maofa   

  • Published:1999-01-15

被引次数

1

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(4,5-二氮杂-9-亚芴基)碳60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,前者与实验结果较好地吻合,后者属于理论预测性质。

关键词: 二氮杂, 碳60, 芴, 分子轨道, 相互作用, 电子光谱, 非线性光学

On the basis of ZINDO methods, the program for the calculation of the second-order optical susceptibility β has been devised according to the Sum-Over-States (SOS) formula. The MO interaction in (4, 5- diazafluoren-9-ylidene) fullerene[60] has been studied. The electronic spectrum and the second-order optical susceptibility of this molecule have been calculated. The former is in good agreement with experimental result, the latter is a theoretical prediction.

Key words: FLUORENE, MOLECULAR ORBIT, INTERACTIONS, ELECTRONIC SPECTROSCOPY, NON LINEAR OPTICS

中图分类号: