摘要
在SM1和ZINDO方法基础上，按完全态求和公式计算分子二阶非线性光学系数β(ijk)和三阶非线性光学系数γ(ijkl)，并对含偶氛功能团的双快类衍生物的二阶、三阶非线性光学性质进行了系统的理论研究．即在基础上，在分子左端引入推电子基N（CH3）2，右端分别引入推电子基CH2OH、2，5-二氮-4-硫甲苯基，研究取代基变化时β、γ变化的规律．对计算结果所反映的规律性在微观上给予了解释．
On the basis of AM1 and ZINDO methods, according to the sum-over-states ex-pression, the nonlinear second- and third- order optical susceptibilities Pijk and Yijk1 of noveldiacetylene derivatives with azobenzene substituents have been calculated. Thesystematic theoretical studies have been performed, that is on the basis oftroducing donor N (CH3 )2 onthe left side and acceptor CH2OH or SCH3 on the right side of above molecule,the rule of variations of β and γ has been examined. The regularity summarized from the cal-culated results has been explained micromechanically.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1997年第4期609-614,共6页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
国家教育委员会博士点基金
吉林大学理论化学计算国家重点实验室
吉林大学超分子结构及谱学开放实验室资金
关键词
双炔类衍生物
非线性光学性质
偶氮功能团
Diacetylene derivatives, Nonlinear second-order optical susceptibilities, Nonlinear third-order optical susceptibilities
