摘要
运用INDO/CI和NDDO方法,计算并比较了8-羟基喹啉(QH)分子及其衍生物MQH,CNQH的电子光谱,计算结果和实验吻合.在正确的光谱计算基础上,用INDO/CI-SOS公式计算该系列分子的二阶非线性光学系数βijk和βμ,考察了分子电子结构对βμ的影响.
The UV-vis spectra of QH and its derivatives,MQH and CNQH,were calculated using INDO/CI and NDDO/G method.The calculated results are in good agreement with observations.On the basis of correct electronic spectra,calculations of the second-order susceptibilities βijk,βμ of model molecules were performed using the INDO/SCI method combined with a Sum-Over-State(SOS)expression.The influence of the molecular electronic structures on βμ was examined.
出处
《东北师大学报(自然科学版)》
CAS
CSCD
北大核心
2002年第4期54-57,共4页
Journal of Northeast Normal University(Natural Science Edition)
基金
国家自然科学基金资助项目(20243003
20160025)