VOn±(n=0,1,2)的势能函数与光谱常数研究

用密度泛函B3LYP/6-311++G(d,p)方法和相对论有效实势(Lanl2dz基组)对VO^n±(n=0,1,2)分子离子的势能函数及光谱常数进行了分析. 结果表明它们都能稳定存在, 其基态电子状态分别是:⁴Σ(VO^2-), ³Σ(VO^-), ⁴Σ(VO), ³Σ(VO⁺)和²Σ(VO²⁺). 其中VO^2-和VO²⁺的势能函数曲线呈“火山口”型, 属于亚稳态分子离子. 用七参数Murell-Sorbie势拟合VO^2-和VO²⁺分子亚稳态双原子分子离子势能函数, 发现其拟合曲线与势能函数曲线符合得很好. 同时,讨论了电荷对势能函数和能级的影响. 关键词： 分子离子 密度泛函理论 势能函数 能级     

Magnetic properties of the Cr(0 0 1) surface studied by spin-polarized scanning tunneling spectroscopy

The magnetic properties of the Cr(0 0 1) surface have been studied by spin-polarized scanning tunneling spectroscopy (SP-STS). Spatially resolved mapping of the spectroscopic dI/dU signal at an energy close to the spin-polarized Cr(0 0 1) surface state allows the confirmation of the topological antiferromagnetic order of the Cr(0 0 1) surface. It is shown that the presence of screw dislocations leads to the formation of domain walls which exhibit a width of 120–170 nm. A long-period modulation of the SP-STS signal was not observed indicating that the bulk spin-density wave is modified at the surface due to symmetry breaking.     

准二维无序系统的电子结构

对形如N_t×N_l型准二维无序系统，只考虑格点之间的最近邻跳跃积分，采用特殊的格点编号方案，在单电子近似下，系统的哈密顿量可表示为简明对称矩阵，借助豪斯荷尔德变换将其约化为对称三对角矩阵，再利用负本征值理论及传输矩阵等方法,对系统态密度、局域长度及电导等电子结构特性进行数值计算. 重点研究了准一维四平行链和五平行链无序系统， 将结果与一维单链、准一维双链及三链系统进行对比，发现随维度的增加，系统的能带有所展宽，能态密度分布发生很大的变化，其峰值数量呈偶数规律增加. 并且在能带中心处存在有局域长度大于系统大小的扩展态，处于这些态下的系统具有较大电导. 从单链到多链，相当于扩大了系统的关联范围，使系统出现了类似非对角长程关联的行为. 关键词： 准二维无序系统 态密度 局域长度 电导     

Universal Overconvergence of Polynomial Expansions of Harmonic Functions

For each compact subset K of ^N let (K) denote the space of functions that are harmonic on some neighbourhood of K. The space (K) is equipped with the topology of uniform convergence on K. Let Ω be an open subset of ^N such that 0Ω and ^N\Ω is connected. It is shown that there exists a series ∑H_n, where H_n is a homogeneous harmonic polynomial of degree n on ^N, such that (i) ∑H_n converges on some ball of centre 0 to a function that is continuous on Ω and harmonic on Ω, (ii) the partial sums of ∑H_n are dense in (K) for every compact subset K of ^N\Ω with connected complement. Some refinements are given and our results are compared with an analogous theorem concerning overconvergence of power series.     

Physical aging of a polyetherimide: Creep and DSC measurements

Creep and differential scanning calorimetry (DSC) measurements have been used to study the physical aging behavior of a polyetherimide. Isothermal aging temperatures ranged from 160°C to T_g with aging times ranging from 10 min to 8 days. The only measurable effect of physical aging on the short-time creep curves is a shift of the creep compliance to longer times. Andrade plots of the compliance versus the cube root of time are linear at short times with the slope β decreasing with increasing aging time to a constant value once equilibrium is reached. Log β³ is related directly to the degree to which the creep curves shift to longer times with physical aging, and is used in this work as a measure of physical aging. A reduced curve of log β³ versus log aging time is obtained for the aging temperatures investigated by appropriate vertical and horizontal shifts. The enthalpy change during aging increases linearly with the logarithm of the aging time, t_a, leveling off at equilibrium at values which increase with decreasing aging temperature. Hence, both nonequilibrium and equilibrium temperature shift factors can be calculated from the DSC data. Good agreement is observed between the equilibrium temperature shift factors obtained from the creep and DSC data. The temperature dependence of the nonequilibrium temperature shift factors is found to be an order of magnitude smaller than that of the equilibrium shift factors. The time scales to reach equilibrium for enthalpy and for mechanical measurements are found to be the same within experimental error. © 1995 John Wiley & Sons, Inc.     

受激喇曼散射在掺铒光纤放大器中的影响

本文在分析了均匀掺杂分布式光纤放大器（d－EDFA）的基础上，提出了沿传输方向掺杂浓度单调下降（单变），和降升结合（两变）的两种渐变型分布式光纤放大器，并用传输方程研究了透明传输和最佳掺杂浓度下，受激喇曼散射对均匀、单变和两变型三种d－EDFA的各种特性的影响．     

带有弹性碰撞的离散的凝结方程

带有弹性碰撞的离散的凝结方程是反映粒子增长动力学的数学模型，它刻划了这样一种粒子反应系统；系统中任意两个粒子碰撞后一定的概率或者凝结成为更大的粒子，或者发生弹性碰撞．本文研究了这一系统发生冻肢的可能性，并给出了一个充分条件．     

On interrelation between the internal pressure and the cohesion energy density

The question about the definition of the “internal pressure” concept is being discussed. It is shown that the previously found differential relation between the cohesion energy density and the internal pressure is one of the examples of an absolutely general interrelation between definitely connected differential functions. It is ascertained that the ratio (the internal pressure divided by the cohesion energy density) is a structuresensitive parameter inherent to the calorific (thermal) equation of a liquid state.     

Electrical conductance of solutions of lithium nitrate in 1,3-diaminopropane

Electrical conductances and densities of the LiNO₃-1,3-diaminopropane system have been measured as a function of composition and temperature. The results suggest that the solvent molecules may act as bridges between Li⁺ ions at higher concentration of LiNO₃.