8-羟基喹啉有机体系电子光谱及二阶非线性光学性质的理论比较研究  

Theoretical study on electronic spectrum and nonlinear second-order optical properties of 8-hydroxyquinoline and its derivatives

作　　者：王屹[1] 李洵[1] 廖奕[2] 

机构地区：[1]北华大学公共基础部,吉林吉林132001 [2]东北师范大学化学学院,吉林长春130024

出　　处：《东北师大学报（自然科学版）》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)

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 βijk,βμ 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 βμ was examined.

关 键 词：8-羟基喹啉 有机体系 电子光谱 二阶非线性光学性质 比较研究 INDO/CI 二阶非线性光学系数 NDDO方法 电子结构 

分 类 号：O626.323[理学—有机化学] O65[理学—化学]