Polarization functions for the modified m6‐31G basis sets for atoms Ga through Kr

The 2df polarization functions for the modified m6‐31G basis sets of the third‐row atoms Ga through Kr (Int J Quantum Chem, 2007, 107, 3028; Int J. Quantum Chem, 2009, 109, 1158) are proposed. The performances of the m6‐31G, m6‐31G(d,p), and m6‐31G(2df,p) basis sets were examined in molecular calculations carried out by the density functional theory (DFT) method with B3LYP hybrid functional, Møller‐Plesset perturbation theory of the second order (MP2), quadratic configuration interaction method with single and double substitutions and were compared with those for the known 6‐31G basis sets as well as with the other similar 641 and 6‐311G basis sets with and without polarization functions. Obtained results have shown that the performances of the m6‐31G, m6‐31G(d,p), and m6‐31G(2df,p) basis sets are better in comparison with the performances of the known 6‐31G, 6‐31G(d,p) and 6‐31G(2df,p) basis sets. These improvements are mainly reached due to better approximations of different electrons belonging to the different atomic shells in the modified basis sets. Applicability of the modified basis sets in thermochemical calculations is also discussed. © 2013 Wiley Periodicals, Inc.     

基于季戊四醇的三代硅碳烷液晶树状物研究

用发散法合成了季戊四醇-四烯丙基醚为核、周边含硝基偶氮苯介晶基元(M-NO₂)端基的新型三代硅碳烷液晶树状物PCSi-3G-NO₂, 并利用元素分析、红外光谱(IR)、核磁共振(NMR)、偏光显微镜(POM)、差示扫描量热法(DSC)和X射线衍射(XRD)进行表征. PCSi-3G-NO₂显示胆甾相和近晶S_E相, 其液晶相行为是K57S_E115I100Ch80S_E53K. 而对应的介晶基元M-NO₂显示向列相, 二者在熔点、清亮点和液晶态温区等方面差别较大.     

Ar的第三谱带240nm中心谱区与气压关系的实验观察

采用强流相对论电子束横向泵浦纯氩,获得了属于Ar的第三谱带范围内240nm中心谱区的光强随气压变化的关系.结果表明,压强为3×10⁵Pa时是产生这一谱区的最佳气压,并证实了这一谱区是由带电的原子团簇产生的.     

The Generalization on Inequalities of Hermite-Hadamard's Integration

Some new inequalities of Hermite-Hadamard's integration are established.As for as inequalities about the righthand side of the classical Hermite-Hadamard's integral inequality refined by S Qaisar in [3],a new upper bound is given.Under special conditions,the bound is smaller than that in [3].     

Application of parameter differentiation for flow of a third grade fluid past an infinite porous plate

This article investigates the analytic solution for the flow of a third grade fluid past an infinite porous plate. The method of parameter differentiation is used to linearized the governing flow equation. The solution of the obtained linear equation is developed by differential transform method in combination with the method of superposition. The obtained results are compared with existing results in the literature and an excellent agreement is found. This shows that the parameter differentiation is a powerful technique for solving nonlinear problems. © 2009 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2010     

三阶奇摄动非线性边值问题

利用微分不等式理论,研究了某一类三阶奇摄动非线性边值问题。以二阶边值问题的已知结果为基础,引入Volterra型积分算子,建立了三阶非线性边值问题的上下解方法。在适当条件下,构造出具体的上下解,得出解的存在性和渐进估计。结果表明这种技巧也为三阶奇摄动边值问题的研究提出了崭新的思路。最后举例验证文中定理的正确性。     

三阶泛函微分方程的周期解的存在性

本文利用重合度理论研究了一类三阶泛函微分方程方程的2π-周期解的问题,获得了该方程存在2π-周期解的若干新结论,改进推广了有关文献中的已有结果．     

Optimization problems of the third edge-connectivity of graphs

The third edge-connectivity λ3(G) of a graph G is defined as the minimum cardinality over all sets of edges, if any, whose deletion disconnects G and each component of the resulting graph has at least 3 vertices. An upper bound has been established for λ3(G) whenever λ3(G) is well-defined. This paper first introduces two combinatorial optimization concepts, that is, maximality and superiority, of λ3(G), and then proves the Ore type sufficient conditions for G to be maximally and super third edge-connected. These concepts and results are useful in network reliability analysis.     

Numerical solution of the linear inverse problem for the Euler-Darboux equation

An inverse problem of the reconstruction of the right-hand side of the Euler-Darboux equation is studied. This problem is equivalent to the Volterra integral equation of the third kind with the operator of multiplication by a smooth nonincreasing function. Numerical solution of this problem is constructed using an integral representation of the solution of the inverse problem, the regularization method, and the method of quadratures. The convergence and stability of the numerical method is proved.     

基于可信敏感度的网格信任协商策略及其应用分析

本文将证书敏感度和实体声誉相结合,提出基于可信敏感度的信任协商策略来避免敏感信息的披露;引入协商第三方来解决循环依赖策略,提高服务成功率.最后分析了策略的计算和通信开销,在NUPT网格平台的测试结果证实了该策略性能令人满意.