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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。
The second-order nonlinear optical properties of transition metal clusters with under-intact cubic alkanes have been studied. The static and dynamic first-order nonlinear optical superjunction (ijk) of the selected cluster molecules and the corresponding mimicry structure molecules were calculated by TDDFT method. The effects of different metal, bridge atoms, ligands and cluster cores on the first The Effect of Rank Super-Hypothesis. One of the cluster molecules is selected as the basic model, and the electronic structure and molecular orbital of the molecule are analyzed. The possible origin of the nonlinear optical properties is described at the microscopic level. It is believed that the cluster core composed of the transition metal and the sulfur atom and the ligand attached to the bridge atom play a decisive role in the second-order nonlinear optical properties of such clusters.