摘要
在ZINDO方法基础上,按完全态求和(SOS)公式,自编了计算分子二阶非线性光学系数β_(ijk)的程序,考察了取代硅烷分子中与硅原子相连的苯环上取代基的变化及链长变化对分子二阶非线性光学性质的影响,重点研究了(CH_3)_3Si基团的性质,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 ZINDO methods, according to the sum- over- states (SOS) expression,we divise the program for the calculation of nonlinear second - order optical susceptibilities βijk andstudy how the different substituents on the phenyl ring attached to the atom silicon influence on the nonlinear second - order optical properties for substituted silanes series molecules. The property of (CH3)3Si is studied particularly. The effect of length of silica chains on the calculatedβ values is studied too. The regularity summarized from calculated results has been explained micromechanically.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1997年第2期133-139,共7页
Acta Chimica Sinica
基金
国家自然科学基金
国家教委博士点基金
吉林大学理论化学计算国家重点实验室
吉林大学分子光谱与分子结构开放实验室资助课题
