【摘要】 研究了具有欠完整立方烷构型的过渡金属原子簇分子的二阶非线性光学性质。利用TDDFT方法计算了选取的簇分子及相应模拟构造分子的静态和动态的一阶非线性光学超级化率(ijk);并计算了不同金属、桥原子和配体以及簇芯对该类化合物一阶超级化率的影响。选取其中的一个簇分子为基本模型,分析了该分子的电子结构和分子轨道,在微观水平上阐述了其非线性光学性质的可能起源。认为由过渡金属和硫原子组成的簇芯和与桥原子相连的配体对该类簇合物的二阶非线性光学性质的起决定性的作用。更多还原

【Abstract】 The second-order NLO properties of a series of tri-nuclear transition metal clusters with incomplete cubane-like structures were studied by using the first-principle quantum chemical method. Both static and dynamic values of molecule and simulated clusters were obtained and the influence of the substitution of metal elements as well as the attached ligands to second-order NLO properties were also discussed. The electronic structure and molecular orbital analysis of the molecule were calculated, and the origin of second-order NLO properties of this molecule were discussed. The second-order NLO properties in these molecules are dependent not only on the metal core conjugation but also on the ligands connected to -S atoms.更多还原