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(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.
On the basis of ZINDO methods, the program for the calculation of the second - order opticalsusceptibility 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.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1999年第1期66-72,共7页
Acta Chimica Sinica
基金
国家自然科学基金(29573104)
高等学校博士点基金
吉林大学分子结构及谱学开放实验室资助课题
关键词
二氮杂亚芴基
二阶
非线性光学
碳60
电子光谱
(4
5 - diazafluoren - 9 - ylidene)fullerene[60]
MO interaction electronic spectrum
second - order optical susceptibility
