Some Aspects of the Implementation of Scaling Quantum Mechanical Molecular Force Fields

Some features of software implementation of the Pulay scaling procedure are considered. The advantages of the single value decomposition method for maintaining well-conditionality of the scale factor determination problem are demonstrated. The necessity of using a rational number of scale factors is shown. The possibility of obtaining transferable scale factors with the Pulay method and thus predict the vibrational spectra of related compounds is emphasized.     

Second-order Nonlinear Optical Properties of a Series of Azulene Derivatives

The first hyperpolarizabilities of a series of novel azulenic-barbituric acid chromophores have been studied by using 12 excitation wavelengths, ranging from 900 to 1907 nm. The dispersion relation of the first hyperpolarizabilities of chromophores holds the same tendency as the experimental results. In addition, the static first hyperpolarizability β0 of molecules was calculated by means of the Sum-Over-States (SOS) expression and the two-level formula respectively. The results show that these molecules possess large static first hyperpolarizabilities and the, β0 value increases as the donor or acceptor strength enhances; the distorted degree of molecules has also an important influence on the β0 value.     

The canonical solution operator of $ {\bar \partial } $ on weighted spaces with holomorphic coefficients

On weighted spaces with strictly plurisubharmonic weightfunctions the canonical solution operator of and the ‐Neumann operator are bounded. In this paper we find a class of strictly plurisubharmonic weightfunctions with certain growth conditions, so that they are Hilbert‐Schmidt operators between weighted spaces with different weightfunctions, if they are restricted to forms with holomorphic coefficients. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Factorization of operator valued Lp for 0 ≤ p < 1

In [5], it is proved that a bounded linear operator u, from a Banach space Y into an L_p(S, ν) factors through L_p1 (S, ν) for some p₁ > 1, if Y* is of finite cotype; (S, ν) is a probability space for p = 0, and any measure space for 0 < p < 1. In this paper, we generalize this result to uv, where u : Y → L_p(S, ν) and v : X → Y are linear operators such that v* is of finite Ka?in cotype. This result gives also a new proof of Grothendieck's theorem. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Carousels,Zindler curves and the floating body problem

A carousel is a dynamical system that describes the movement of an equilateral linkage in which the midpoint of each rod travels parallel to it. They are closely related to the floating body problem. We prove, using the work of Auerbach, that any figure that floats in equilibrium in every position is drawn by a carousel. Of special interest are such figures with rational perimetral density of the floating chords, which are then drawn by carousels. In particular, we prove that for some perimetral densities the only such figure is the circle, as the problem suggests.     

The long‐time behaviour of the thermoconvective flow in a porous medium

For the Boussinesq approximation of the equations of coupled heat and fluid flow in a porous medium we show that the corresponding system of partial differential equations possesses a global attractor. We give lower and upper bounds of the Hausdorff dimension of the attractor depending on a physical parameter of the system, namely the Rayleigh number of the flow. Numerical experiments confirm the theoretical findings and raise new questions on the structure of the solutions of the system. Copyright © 2004 John Wiley & Sons, Ltd.     

非饱和土本构关系的混合物理论(Ⅱ)--线性本构方程和场方程

通过对非饱和土非线性本构方程和场方程的线性化，推导出了非饱和土的线性本构方程和场方程，把线性方程表示为与Biot饱和多孔介质方程相似的形式；证明了Darcy定律对非饱和土的适用性；说明了Biot饱和多孔介质方程是这些线性方程的特征。所有这些都表明用混合理论处理非饱和土本构问题的正确性。     

剖析博彩弹子机的赢钱原理

介绍了博彩弹子机 ,运用数学建模法剖析了它的赢钱原理 ,强调了一般博彩业主永远是赢家的道理     

脉冲充磁的超导圆盘的电流密度和俘获场分布的研究

本从第一性原理出发，计算了充磁线圈产生的磁场，脉冲充磁的超导圆盘中的感应电流密度和俘获场分布．以超导体中的电流运动方程为基础，通过磁通动力学方程E=Ec(J/Jc)^n和物质方程B=μ0H表示超导圆盘的超导特性．计算表明第一个脉冲充磁电流的峰值和磁通蠕动指数对于超导圆盘中的感应电流分布非常重要．同时研究了充磁电流的宽度，波形，第二个充磁电流的峰值和充磁线圈的形状对于俘获场的影响．计算表明不断减小脉冲充磁电流峰值的反复充磁可以保持超导圆盘中的感应电流密度的平台在一确定水平．     

Electromagnetic energy flow near nanoparticles—I: single spheres

The electromagnetic (EM) energy flow near single spheres is investigated by applying Mie theory. From the patterns of the energy flow, the absorption and the scattering of light can be understood in the microscopic point of view. In the absorption profiles of metallic particles, most absorbed energy is consumed on the surface of the particles, which indicates that the resonance of surface plasmon is different from that of the bulk plasmon. Two mechanisms to enhanced local EM field are also distinguished. One is the surface plasmon resonance, and another one is the intensified energy flow.