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Original Articles

(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

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

CLC Number: