Theoretical Investigations of Nonlinear Optical Properties of Transition Metal Cluster Anions

In the framework of density functional theory （DFT）, the electronic excitations and nonlinear optical （NLO） properties of six binuclear transition metal cluster anions with the formula of [Ch2M-（μ-Ch）2-M＇CN]^2- （M = Mo, W; Ch = S, Se; M＇ = Cu, Ag） have been systemically investigated at both cases of gas phase and DMF solution. The obtained electronic absorption spectra reveal that the element replacements of metals M and ligands Ch have significant influence on the absorptions, especially on the low-lying ones. In addition, the transitions of μ-Ch→M are dominant for the low-lying excitations, whereas the transitions of M＇→M as well as Ch→M are mainly responsible for the higher excitations. The calculated molecular first and second hyperpolarizabilities present the remarkable element substitution and solvent effects. The analyses show that the transitions involving μ-Ch→M charge transfer make the critical contributions to the first hyperpolarizability t, and that the charge transfers from the moieties of MCh4 to M＇CN as well as those of μ-Ch→M and M＇→M are responsible for the second hyperpolarizability y. Moreover, the introduction of solvent leads to the results that the transitions within the moieties of MCh4 and M＇CN make larger contributions to the hyperpolarizability, especially to γ.     

石景山体育馆网壳结构加固研究

石景山体育馆网壳结构始建于1989年,杆件锈蚀、设计规范和计算方法的改变,需对石景山体育馆网壳结构进行静动力分析,找出结构存在的问题：结果部分杆件强度不足,部分杆件刚度不足。碳纤维加固混凝土结构的工程较多,而加固钢结构,特别是轴心受压构件的工程较少。本文依据钢结构加固原理,采用了新型加固方法——碳纤维（FRP）加固法来增大杆件的强度,通过增设附加支撑来改变杆件的刚度。分析了FRP粘贴长度和厚度对受压构件屈曲荷载的影响,并提供了本结构中所需的粘贴长度及厚度。     

Metallo-Phosphorylation of Alkynes: Reaction of Alkynes with Cp2Zr(1-butene) ( PR3 ) and Chlorophosphate

Phosphorylation of alkynes is an attractive reaction for the synthesis of stereodefined alkenylphosphonates that are useful intermediates in organic synthesis. Particularly interesting and challenging reactions are those involving the region- and stereo-selective simultaneous introductions of phosphate and other functional groups to multiple carbon-carbon bonds.[1,2]     

TDDFT Studies of Electronic Structure and First Hyperpolarizability of Tetra-nuclear Cubane-like Transition Metal Clusters

A series of tri-nuclear transition metal clusters with incomplete cubane-like configurations have been studied by TDDFT method. The calculations show that they have enormously large second-order polarizabilities () and are potential nonlinear optical materials for infrared double frequency conversion1. In this paper some tetra-nuclear transition metal clusters with cubane-like configurations, MCu3X4 (PPh3)3 (M=W, Mo; X= S, O, Cl, Se, Br), were studied by TDDFT method for a reference…     

双圈图的零度与其匹配数之间的关系

Let G be a graph with n(G) vertices and m(G) be its matching number.The nullity of G,denoted by η(G),is the multiplicity of the eigenvalue zero of adjacency matrix of G.It is well known that if G is a tree,then η(G) = n(G)-2m(G).Guo et al.[Jiming GUO,Weigen YAN,Yeongnan YEH.On the nullity and the matching number of unicyclic graphs.Linear Alg.Appl.,2009,431:1293 1301]proved that if G is a unicyclic graph,then η(G)equals n(G)-2m(G)-1,n(G)-2m(G),or n(G)-2m(G) +2.In this paper,we prove that if G is a bicyclic graph,then η(G) equals n(G)-2m(G),n(G)-2m(G)±1,n(G)-2m(G)±2or n(G)-2m(G) + 4.We also give a characterization of these six types of bicyclic graphs corresponding to each nullity.     

A phenomenological theory for polarization flop in spiral multiferroic TbMnO<Subscript>3</Subscript>

A phenomenological Landau theory has been used to explain magnetic field-driven polarization flop in TbMnO ₃. The Néel wall-like magnetic structure in spiral multiferroics induces a space-dependent internal magnetic field which exerts a torque on spins to rotate bc-spiral to ab-spiral. The external magnetic field is argued to be competing with easy axis anisotropy and the system stabilizes when anisotropy is minimum. With the help of Landau free energy with DM magnetoelectric coupling and a general ansatz for magnetization, the phenomenon of polarization flop has been explained. Relation between T_flop and critical magnetic field has been established and found to be in good agreement with the experiment. This could be an indication that anisotropy of the system is temperature- and magnetic field-dependent.     

浊点滴定法确定香云多糖溶液的θ组成

<正> 香云多糖是由香菇(Lentinus edodes)和云芝(Polystictus Vorsicolor)菌丝体中提取而得.近年研究表明,具有抑瘤作用.关于香云多糖的药理作用和元素分析已有不少报道,但对其结构及形态与药理间的作用关系了解甚少.本文以香云多糖稀溶液,采用Elias浊点滴定法,取微浊点为溶液的浊点,确定了香云多糖溶液的θ组成. 1.仪器及样品 香云多糖为南京大学生物系提取,丙酮、乙醇为AR级,蒸馏水重蒸.超级恒温水浴     

新疆主要土壤物理性状空间分布及其气候影响分析

依据新疆33个农业气象观测站（点）2006～2007年实测的0～50em土层土壤水文物理常数资料以及各站多年平均气候资料。综合分析了各常数的空间分布特征、相互间的关系以及各常数与年平均气温、年降水量的统计关系。结果表明,在新疆区域内,1）土壤容重具有南疆〉北疆〉天山山区的分布特征,田间持水量和凋萎湿度具有南疆〈北疆〈天山山区分布格局;2）各土壤水文物理常数两两之间均具有极显著的对数型回归关系,其中,土壤容重与田间持水量、土壤容重与凋萎湿度间呈负相关关系,而田间持水量与凋萎湿度间呈正相关关系;3）各常数与年平均气温和年降水量之间也具有显著的统计关系,其中,土壤容重与气温呈正相关关系,田间持水量、凋萎湿度与气温呈负相关关系;土壤容重与年降水量呈负相关关系,但田间持水量、凋萎湿度与年降水量呈正相关关系。     

拉曼光谱研究聚噻吩微米/纳米管

分别具有 2 0 0nm和 2 0nm管径的聚噻吩微米 /纳米管通过用微孔氧化铝过滤膜作为模板在三氟化硼乙醚溶液中电解聚合噻吩制得。在一张厚度约为 2 0nm的金箔上这些具有单分散长度的微米管能很好平行站立起来形成阵列 ,而纳米管则相互粘附不能形成很好的阵列。用 6 3 3nm激发的拉曼光谱研究表明 :微米管具有较高的掺杂程度 ,而纳米管的掺杂程度很低。这主要是由于两种管子的壁厚不同引起的     

尿素分子团簇线性和一阶非线性光学极化率的理论计算

检验分子晶体非线性光学极化率的可加性,对于确认有向气体模型(Oriented-Gas Model) 具有重要的科学意义,对探索新型实用的分子非线性光学材料也有实际的意义。本文对尿素晶体中分子簇非线性光学极化率的可加性做了详尽的理论研究。首次做到了尿素分子最近邻排布团簇的非线性光学极化率的从头算,从而扩展了前人的工作。研究结果有效地确认了有向气体模型。同时,我们还提出了壳层结构模型 (Shell-Structure Model),用以解决有向气体模型中的缺陷,可实现更为有效可靠地计算晶体宏观非线性光学系数。