The second-order nonlinear optical properties of thiophene S,S -dioxides derivatives were studied by using the ZINDO-SOS method. The computed results show that the thiophene S,S -dioxide derivatives exhibit larger sec...The second-order nonlinear optical properties of thiophene S,S -dioxides derivatives were studied by using the ZINDO-SOS method. The computed results show that the thiophene S,S -dioxide derivatives exhibit larger second-order polarizabilities than their thiophene precursors. In order to clarify the origin of the different NLO responses among these chromophores, their electron properties and frontier orbital properties were investigated as well. These thiophene S,S -dioxides derivatives are good candidates for their application in electro-optical device due to their high nonlinearities, good thermal and photo stabilities.展开更多
以能源互联网为代表的能源工业核心方案促进了多种能源和电力的互动,极大地改变了多种复杂网络的结构层次和耦合模式。在此背景下,比较了信息互联网和能源互联网的特点,总结了能源互联网关键技术和研究难点,并提出能源路由器等物理设备...以能源互联网为代表的能源工业核心方案促进了多种能源和电力的互动,极大地改变了多种复杂网络的结构层次和耦合模式。在此背景下,比较了信息互联网和能源互联网的特点,总结了能源互联网关键技术和研究难点,并提出能源路由器等物理设备在SoS(system of systems)概念下的全新意义。然后,在总结了目前能源互联网的几种架构和运行形态的基础上,提出细胞-组织(cell-tissue)视角下能源互联网的形态特征和描述方法,并在信息网络安全、运行状态评估和网络建模技术方法等诸多核心问题上,展望能源互联网现实应用的研究重点。展开更多
On the basis of ZINDO method and according to the sum over states(SOS) expression, the program is devised for the calculation of nonlinear second order optical susceptibilites β ijk and studying how ...On the basis of ZINDO method and according to the sum over states(SOS) expression, the program is devised for the calculation of nonlinear second order optical susceptibilites β ijk and studying how different substituents on the phenyl ring attached to the atom silicon influence on the nonlinear second order optical properties of substituted silane series of molecules. The properties of (CH 3) 3Si? ?has been studied particularly. The effect of the length of silica chains on the calculated values has been studied too. The regularity summarized from the calculated results has been explained micromechanically.展开更多
采用量子化学ab initio HF方法，在6-31G（d）基组水平卜，对水杨醛缩乙二胺类双席夫碱及其Ni配合物体系进行几何构型优化．以优化的稳定构型为基础，利用INDO／CI方法计算体系的电子光谱，同时用ZINDO-SOS方法给出该系列分子二阶（βij...采用量子化学ab initio HF方法，在6-31G（d）基组水平卜，对水杨醛缩乙二胺类双席夫碱及其Ni配合物体系进行几何构型优化．以优化的稳定构型为基础，利用INDO／CI方法计算体系的电子光谱，同时用ZINDO-SOS方法给出该系列分子二阶（βijk）和三阶（γijk）非线性光学系数．计算结果表明，共轭性增强有助于增大分子的二阶及三阶非线性光学系数，双席夫碱化合物1的β和γ值分别为35．54×10^-30和-1．20×10^-34 esu，而共轭桥为萘环的化合物4的β和γ值分别为54．22×10^-30和2．00×10^-34 esu，端部引入苯并环的化合物5的β和γ值增加幅度更大．对应的金属Ni（Ⅱ）配合物的β值增加较明显，为配体的1．7～10．8倍，γ值也有不同程度的增加．展开更多
基金Supported by the National Natural Science Foundation of China(No. 2 98730 2 5 )
文摘The second-order nonlinear optical properties of thiophene S,S -dioxides derivatives were studied by using the ZINDO-SOS method. The computed results show that the thiophene S,S -dioxide derivatives exhibit larger second-order polarizabilities than their thiophene precursors. In order to clarify the origin of the different NLO responses among these chromophores, their electron properties and frontier orbital properties were investigated as well. These thiophene S,S -dioxides derivatives are good candidates for their application in electro-optical device due to their high nonlinearities, good thermal and photo stabilities.
文摘以能源互联网为代表的能源工业核心方案促进了多种能源和电力的互动,极大地改变了多种复杂网络的结构层次和耦合模式。在此背景下,比较了信息互联网和能源互联网的特点,总结了能源互联网关键技术和研究难点,并提出能源路由器等物理设备在SoS(system of systems)概念下的全新意义。然后,在总结了目前能源互联网的几种架构和运行形态的基础上,提出细胞-组织(cell-tissue)视角下能源互联网的形态特征和描述方法,并在信息网络安全、运行状态评估和网络建模技术方法等诸多核心问题上,展望能源互联网现实应用的研究重点。
文摘On the basis of ZINDO method and according to the sum over states(SOS) expression, the program is devised for the calculation of nonlinear second order optical susceptibilites β ijk and studying how different substituents on the phenyl ring attached to the atom silicon influence on the nonlinear second order optical properties of substituted silane series of molecules. The properties of (CH 3) 3Si? ?has been studied particularly. The effect of the length of silica chains on the calculated values has been studied too. The regularity summarized from the calculated results has been explained micromechanically.
文摘采用量子化学ab initio HF方法，在6-31G（d）基组水平卜，对水杨醛缩乙二胺类双席夫碱及其Ni配合物体系进行几何构型优化．以优化的稳定构型为基础，利用INDO／CI方法计算体系的电子光谱，同时用ZINDO-SOS方法给出该系列分子二阶（βijk）和三阶（γijk）非线性光学系数．计算结果表明，共轭性增强有助于增大分子的二阶及三阶非线性光学系数，双席夫碱化合物1的β和γ值分别为35．54×10^-30和-1．20×10^-34 esu，而共轭桥为萘环的化合物4的β和γ值分别为54．22×10^-30和2．00×10^-34 esu，端部引入苯并环的化合物5的β和γ值增加幅度更大．对应的金属Ni（Ⅱ）配合物的β值增加较明显，为配体的1．7～10．8倍，γ值也有不同程度的增加．
