烷基硫酸盐表面张力的量子化学研究

用AMl量子化学计算法优化了十三烷基硫酸根阴离子和——CH3在不同取代位的十二烷基硫酸根阴离子的几何构型，得到最优构型时最高占据分子轨道能级EHOMO、最低空轨道能级ELUMO、电子能量Eele和偶极矩μ等数据．将这些电子结构数据分别与表面张力相拟合，得到很好的相关性。文中讨论了——CH3在不同位置取代对表面张力的影响。     

解奇异非光滑方程组的牛顿法和不精确牛顿法

本文主要解决奇异非光滑方程组的解法。应用一种新的次微分的外逆，我们提出了牛顿法和不精确牛顿法，它们的收敛性同时也得到了证明。这种方法能更容易在一引起实际应用中实现。这种方法可以看作是已存在的解非光滑方程组的方法的延伸。     

ω-meson photoproduction on nucleons in the near-threshold region

The European Physical Journal A - The ω-meson photoproduction, γ + p→p + ω, is studied in the framework of a model, containing π-meson exchange in t-channel and...     

Chemical bonding in isolated molecules and crystals of zwitterionic pentacoordinate silicon chelates

The electronic structures of a number of zwitterionic pentacoordinate silicon chelates were investigated using the results of X-ray diffraction studies and quantum-chemical calculatoins by the MPW1PW91/6-311G(d) method. The topological analysis of the electron density distribution function and the study in the framework of the natural bond orbital partitioning scheme showed that the character of chemical bonding in the axial fragments of the molecules under consideration changes from dative to three-center, four-electron as the silicon atom assumes a trigonal-bipyramidal coordination.     

Modified Three-Dimensional Formulations of Bending Problems of Homogeneous Plates and Beams under Complex Fixing Conditions

Modified three-dimensional formulations of bending problems of homogeneous elastic plates and beams are considered. Modification of the known three-dimensional formulations reduces to using additional constraints imposed on displacement functions. An advantage of the formulations proposed is that complex fixing conditions of plates and beams can be taken into account.     

Skew-Hermitian Triangular Splitting Iteration Methods for Non-Hermitian Positive Definite Linear Systems of Strong Skew-Hermitian Parts

By further generalizing the skew-symmetric triangular splitting iteration method studied by Krukier, Chikina and Belokon (Applied Numerical Mathematics, 41 (2002), pp. 89–105), in this paper, we present a new iteration scheme, called the modified skew-Hermitian triangular splitting iteration method, for solving the strongly non-Hermitian systems of linear equations with positive definite coefficient matrices. We discuss the convergence property and the optimal parameters of this new method in depth. Moreover, when it is applied to precondition the Krylov subspace methods like GMRES, the preconditioning property of the modified skew-Hermitian triangular splitting iteration is analyzed in detail. Numerical results show that, as both solver and preconditioner, the modified skew-Hermitian triangular splitting iteration method is very effective for solving large sparse positive definite systems of linear equations of strong skew-Hermitian parts.     

Estimation of integrated volatility in stochastic volatility models

In the framework of stochastic volatility models we examine estimators for the integrated volatility based on the pth power variation (i.e. the sum of pth absolute powers of the log‐returns). We derive consistency and distributional results for the estimators given high‐frequency data, especially taking into account what kind of process we may add to our model without affecting the estimate of the integrated volatility. This may on the one hand be interpreted as a possible flexibility in modelling, for example adding jumps or even leaving the framework of semimartingales by adding a fractional Brownian motion, or on the other hand as robustness against model misspecification. We will discuss possible choices of p under different model assumptions and irregularly spaced data. Copyright © 2005 John Wiley & Sons, Ltd.     

The semi‐iterative method applied to the hyper‐power iteration

The semi‐iterative method (SIM) is applied to the hyper‐power (HP) iteration, and necessary and sufficient conditions are given for the convergence of the semi‐iterative–hyper‐power (SIM–HP) iteration. The root convergence rate is computed for both the HP and SIM–HP methods, and the quotient convergence rate is given for the HP iteration. Copyright © 2005 John Wiley & Sons, Ltd.     

Propriétés statistiques des entiers friables

Let Ψ(x,y) (resp. Ψ_m(x,y)) denote the number of integers not exceeding x that are y-friable, i.e. have no prime factor exceeding y (resp. and are coprime to m). Evaluating the ratio Ψ_m(x/d,y)/Ψ(x,y) for 1≤slantd≤slantx, m≥slant 1, x≥slant y≥slant 2, turns out to be a crucial step for estimating arithmetic sums over friable integers. Here, it is crucial to obtain formulae with a very wide range of validity. In this paper, several uniform estimates are provided for the aforementioned ratio, which supersede all previously known results. Applications are given to averages of various arithmetic functions over friable integers which in turn improve corresponding results from the literature. The technique employed rests mainly on the saddle-point method, which is an efficient and specific tool for the required design.2000 Mathematics Subject Classification: Primary—11N25; Secondary—11K65, 11N37     

Electrical properties of neodymium doped CaBi4Ti4O15 ceramics

Neodymium doped bismuth layer structure ferroelectrics (BLSFs) ceramics CaBi_4−xNd_xTi₄O₁₅ (x=0, 0.25, 0.50, 0.75) were prepared by solid-state reaction method. X-ray diffraction pattern showed that single phase was formed when x=0-0.75. The refined lattice parameters showed that a (b) axes decrease at x=0.25 and increase with more Nd³⁺ dopant. The effects of Nd³⁺ doping on the dielectric and ferroelectric properties of CaBi₄Ti₄O₁₅ ceramics are studied. Nd³⁺ dopant decreased the Curie temperature linearly, and the dielectric loss, tan δ, as well. The remnant polarization of Nd³⁺ doped CaBi₄Ti₄O₁₅ ceramics was increased by 80% at x=0.25, while more Nd³⁺ dopant decreased the remnant polarization. CaBi_3.75Nd_0.25Ti₄O₁₅ ceramics had the largest piezoelectric constant d₃₃. The structure and properties of CaBi_4−xNd_xTi₄O₁₅ ceramics showed that Nd³⁺ may occupy different crystal locations when Nd³⁺ content x is less than 0.25 and more than 0.50.