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＿（ｉｊｋ）、β＿μ的程序，研究了各种吩噻嗪侧环取代衍生物的结构和二阶非线性光学性质，结论是侧环上推、拉电子取代基（不太弱）对增大二阶光学非线性都有利，扩大共轭范围也对增大二阶光学非线性有利，并对上述结果在微观上给予了解释。
On the basis of ZINDO methods,according to the Sum-Over-States(SOS)formula,the program for the calculation of nonlinear second-order optical susceptibilitiesβijk and βμ has been devised.The structuresand onlinear second-order optical properties of phenothiazine derivatives substituted on lateral rings by different substituents have been studied.It is concluded that both donor and acceptor(not too weak) substituted on lateral rings facilitate the nonlinear second-order optical susceptibility. Extending the onjugated area the nonlinear second-order optical susceptibility is increased too,and the calculated results have been explained micromechanically.
出处
《高等学校化学学报》
CSCD
北大核心
1996年第8期1263-1268,共6页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
吉林大学理论化学计算国家重点实验室资助
吉林大学分子光谱与分子结构开放实验室资助
关键词
非线性光学系数
ZINDO-SOS
吩噻嗪
衍生物
Phenothiazine derivatives substituted on lateral rings
Nonlinear second-order optical susceptibility
ZINDO-SOS
