分子阻障内旋转的配分函数

本文用WIGNER-KIRKWOOD微扰展开法来推导分子阻障内旋转配分函数的近似表示式,准确到h[2]项,所得公式只包含两个参量(即分子自由旋转配分函数Qf和势垒高度UO与kT之比值)并可用BESSEL函数来表示,数值计算结果表明,在内旋转转动惯量较大,温度较高这一实用上最为重要的范围内,根据本文中所得公式,对任意的Qf值和U0/kT值,可直接算得阻障势能所产生的熵的修正值(Sir-Srir)/k,比用数值求解法较为简单而准确,如计及微扰展开的高次项,还可以在整个温度范围内取得良好的数值结果。不仅如此,本文所得出的解析公式容易推广到多维运动的情况中去,因此较PITZER的数值求解法具有更普遍的意义。     

π-CONJUGATED OLIGOMERS IN SUPRAMOLECULAR CRYSTALS AND THEIR OPTOELECTRONIC FUNCTIONS

Functional organic molecular materials and conjugated oligomers or polymers now allow the low-cost fabrication of thin films for insertion into new generations of electronic and optoelectronic devices. The performance of these devices relies on the understanding and optimization of several complementary processes. Our goal is to discuss the relationship between the molecular stacking structures and their optoelectronic properties that are of importance in all these areas. The concept of intermolecular interaction should be taken here in the special sense that is inter-dipole coupling. Specifically, we will address the impact of inter-dipole interaction between adjacent molecules in aggregate state on the solid-state emission properties.     

Universal harmonic functions

In this paper, we prove that there exists an infinite dimensional closed vector space M of harmonic functions in R ⁿ such that each v ? M \{0} is a universal harmonic function.     

单取代苯的多重散射Xα研究

多重散射Xα方法讨论了氟苯、苯胺、硝基苯和苯腈的电离能、π轨道的电荷分布、π轨道的系数及等值图形. 表明多重散射Xα方法的波函数和电荷分布在描述取代苯活化位置方面存在某种局限性, 讨论了改善的可能途径.     

一个新的用于反应散射计算的L^2平动基函数集合

本文通过构造新的L^2平动基函数集合改进了Shima-Baer方法.新集合中不再含有任何人工可调参数,取而代之的是反应体系的分子特性常数.由于在平动基函数中含有在非经典区域内的高度衰减因子,从而大大提高了反应几率对平动基函数展开的收敛速度.对共线交换反应H+H~2→H~2+H的计算结果表果,对平均基函数展开的收敛速度已接近包含畸变势的计算结果.改进后的Shima-Baer方法计算量明显降低.     

Convergence of ray sequences of Padé approximants for 2 f 1(a, 1; c; z), (c > a > 0)

The Padé table of ₂ F ₁(a, 1; c; z) is normal for c > a > 0 (cf. [4]). For m ≥ n - 1 and c ? Z^-, the denominator polynomial Q _mn (z) in the [m/n] Padé approximant P _mn (z)/Q _mn (z) for ₂ F ₁(a, 1; c; z) and the remainder term Q _mn (z)₂ F ₁(a, 1; c; z)-P_mn (z) were explicitly evaluated by Padé (cf. [2], [6] or [9]). We show that for c > a > 0 and m ≥ n - 1, the poles of P_mn (z)/Q_mn (z) lie on the cut (1,∞). We deduce that the sequence of approximants P_mn (z)/Q_mn (z) converges to ₂ F ₁(a, 1; c; z) as m → ∞, n/m → ρ with 0 < ρ ≤ 1, uniformly on compact subsets of the unit disc |z| < 1 for c > a > 0.     

C60笼内内陷粒子的运动

研究C60笼内内陷粒子的量力力学运动, 导出运动能量与波函数, 以内陷CO分子为例做了计算, 解释了分子对微波的吸收现象。     

Commutators of BMO functions and singular integral operators with non-smooth kernels on spaces of Homogeneous type of finite measure

Let X be a space of homogeneous type with finite measure. Let T be a singular integral operator which is bounded on Lp (X), 1 ＜ p ＜∞. We give a sufficient condition on the kernel k(x,y) of Tso that when a function b ∈ BMO (X) ,the commutator [b, T] (f) = T (b f) - bT (f) is aounded on spaces Lp for all p, 1 ＜ p ＜∞.     

ON NEWMAN-TYPE RATIONAL INTERPOLATION TO ｜x｜ AT THE CHEBYSHEV NODES OF THE SECOND KIND

Recently Brutman and Passow considered Newman-type rational interpolation to ｜x｜ induced by arbitrary set of symmetric nodes in [-1,1] and gave the general estimation of the approximation error.By their methods one could establish the exact order of approximation for some special nodes. In the present paper we consider the special case where the interpolation nodes are the zeros of the Chebyshev polynomial of the second kind and prove that in this case the exact order of approximation is O（1/n｜nn）     

On the uniform strong approximation of Marcinkiewicz type for multivariable continuous functions

The rate of uniform strong approximation of Marcinkiewicz type for multivariable continuous func-tions is obtained in this paper as follows:‖1/k 1 k∑j=0|Sj(f)- f|q‖≤C/k 1 k∑j=0 Eqj(f),where Sj (f) denotes the square partial Fourier sum of f and Ej (f) denotes the square best approximation of f by trigonometric polynomials of degree (j, j, … ,j),j = 0,1, 2,….