顺式与反式偶氮苯衍生物分子非线性光学性质理论研究  

The theoretical study on the nonlinear optical property of cis- and trans-azobenzene derivative molecules

作　　者：居发亮[1] 韩奎[1] 王娟娟[1] 黄志敏[1] 

机构地区：[1]中国矿业大学理学院物理系,徐州221008

出　　处：《原子与分子物理学报》2013年第1期1-8,共8页Journal of Atomic and Molecular Physics

基　　金：中央高校基本科研业务费专项基金(2010LKWL05)

摘　　要：利用密度泛函理论(DFT)B3LYP/6-31G(d,p)方法优化了一系列顺式与反式偶氮苯衍生物分子,在此基础上结合有限场(FF)方法和密度泛函理论对分子非线性光学(NLO)性质及电子光谱进行了计算分析,结果表明:顺式与反式结构的变化对其偶极矩、分子内电荷分布与转移以及前线轨道跃迁都造成影响,从而影响分子的第一超极化率.同时相对于顺式偶氮苯衍生物分子,反式分子具有较大的二阶非线性光学系数.Density functional theory （DFT） B3LYP/6-31G（d,p） method was employed to optimize a se- ries of cis- and trans-azobenzene derivative molecules. Based on the obtained stable molecular configura- tion, the first hyperpolarizabilities and electric spectrum of these molecules were calculated by the finite field （FF） and density-functional theory approach. The results show that the change of cis- and trans- azobenzene derivative molecules in structures has effect on the dipole moment, intramolecular charge transfer, charge distribution and frontier orbital transitions, and thus affecting the molecular first hy- perpolarizabilities. Moreover, cis-azobenzene derivative molecules possess larger the first hyperpolariz- abilities in comparison with that of trans- azobenzene derivative molecules.

关 键 词：顺式-反式偶氮苯 一阶超极化率 分子前线轨道 紫外吸收光谱 

分 类 号：O641[理学—物理化学]