铁分子Fe2的自旋极化效应

采用密度泛函方法(B3P86)对 Fe_2分子结构进行了优化.计算结果中未观察到自旋污染,基态波函数与高态波函数并未混杂,结果表明,Fe_2中有8个未配对电子,这些电子空间分布不同和自旋平行产生的自旋极化效应,使 Fe_2能量最低.计算结果表明,Fe_2分子的基态是~9∑_g~ ,并非~7Δ_u,进而表明 Fe_2的自旋平行效应比电子自旋配对效应要强.计算得到该分子基态的二阶、三阶和四阶力常数分别为1.4115×10~(-2)aJ/nm~2、-37.1751×10~3aJ/nm~3和 98.7596×10~4aJ/nm~4；光谱数据ω_eχ_e、B_e、α_e分别为0.3522、0.0345、 0.4963×10~(-4)cm~(-1)；离解能为3.5522eV,平衡键长为0.2137nm,振动频率为292.914cm~(-1)；并得到了 Murrel-Sorbie 函数.     

Attractors for a Three-Dimensional Thermo-Mechanical Model of Shape Memory Alloys

Abstract In this note, we consider a Frémond model of shape memory alloys. Let us imagine a piece of a shape memory alloy which is fixed on one part of its boundary, and assume that forcing terms, e.g., heat sources and external stress on the remaining part of its boundary, converge to some time-independent functions, in appropriate senses, as time goes to infinity. Under the above assumption, we shall discuss the asymptotic stability for the dynamical system from the viewpoint of the global attractor. More precisely, we generalize the paper [12] dealing with the one-dimensional case. First, we show the existence of the global attractor for the limiting autonomous dynamical system; then we characterize the asymptotic stability for the non-autonomous case by the limiting global attractor. * Project supported by the MIUR-COFIN 2004 research program on “Mathematical Modelling and Analysis of Free Boundary Problems”.     

Stability testing in an integrated scheme

ISO Guide 35 deals with RM stability issues and scrutinizes the evaluation of stability testing results under the assumption that either there is no trend at all (a rather rare situation), or any observed deterministic change is insignificant and thus can be neglected. However, market demands for reliable reference materials are obviously not limited to stable or at least seemingly stable materials. In many analytical applications, analytes and measurands under consideration are known, or at least suspected, to be unstable on time scales that may vary widely from measurand to measurand. The Federal Institute for Materials Research and Testing (BAM) has developed (and successfully uses) an integrated approach in its certification practice. The approach is based on an initial stability study and subsequent post-certification monitoring. Data evaluation is model-based and takes advantage of all information collected in the stability testing scheme(s). It thus allows one to deal with any kind of instability observed, to assess limiting time intervals at any stress condition in the range tested, to estimate a final expiry date for materials with detected instabilities or the maximum admissible re-testing interval for seemingly stable materials, and to assess maximum admissible stress loads during delivery of the material to the customer. The article describes (and exemplifies) typical study layout, the model selection, and the integrated data assessment.     

Mass Power Spectrum in a Universe Dominated by the Chaplygin Gas

The mass power spectrum for a Universe dominated by the Chaplygin gas is evaluated numerically from scales of the order of the Hubble horizon to 100 Mpc. The results are compared with a pure baryonic Universe and a cosmological constant model. In all three cases, the spectrum increases with k, the wavenumber of the perturbations. The slope of the spectrum is higher for the baryonic model and smaller for the cosmological constant model, the Chaplygin gas interpolating these two models. The results are analyzed in terms of the sound velocity of the Chaplygin gas and the moment the Universe begins to accelerate.     

Odd-Excited Binomial States of the Radiation Field and Some of Their Statistical Properties

In this paper a new state called odd-excited binomial state (OEBS) is introduced. It interpolates between the odd number state and the odd-excited coherent state. We discuss some statistical properties, such as the Glauber second-order correlation function and squeezing phenomenon (normal and amplitude-squared squeezing) for this state. The quasiprobability distribution functions (Husimi Q-function and Wigner W-function) are also examined.     

Simulation of a High Harmonic Gyrotron with Axis-Encircling Electron Beam and Permanent Magnet

A computer code for simulation of beam-field interaction in a resonant cavity of a gyrotron has been developed. It is based on a self-consistent, time-independent, single-mode physical model. The code has been applied to the analysis of the electrodynamical system of a novel high-harmonic gyrotron with axis-encircling beam and a permanent magnet. In this paper both the physical model and numerical techniques used are outlined. Some results of the numerical experiments are presented and discussed.     

分布函数在容器壁上的取值以及由此引起的问题

普遍认为分布函数f在容器壁上的取值为零,如果情况确实如此,则平衡分布函数在容器壁上将不连续,从而会产生不合理的结果.分析指出了在证明H定理时不应假定f在容器壁上为零.     

B_2分子X~3Σ_g~-和A~3Σ_u~-态的势能函数

使用SAC/SAC-CI方法,利用D95(d),6-311g**以及cc-PVTZ等基组,对B2分子的基态(X3Σg-)和第一激发态(A3Σu-)的平衡结构和谐振频率进行了优化计算.通过对3个基组的计算结果的比较,得出了D95(d)基组为3个基组中的最优基组的结论;使用D95(d)基组,利用SAC的GSUM(Group Sum of Operators)方法对基态(X3Σg-),SAC-CI的GSUM方法对激发态(A3Σu-)进行单点能扫描计算,用正规方程组拟合Murrell-Sorbie函数,得到了相应电子态的完整势能函数;从得到的势能函数计算了与基态(X3Σg-)和第一激发态(A3Σu-)相对应的光谱常数(Be,αe,ωe和ωeχe),结果与实验数据吻合.     

左手介质椭圆光波导基模传播特性

在椭圆柱坐标系中，采用分离变量方法，得出了左手介质椭圆光波导本征方程的近似解，通过数值计算，分析了椭圆波导偏心率、左手介质的电容率、磁导率对椭圆光波导基模传播特性的影响，并将左介质光波导与右手介质光波导基模特性进行对比，得出左手介质光波导的基模特性与右手介质光波导基模特性差别不大的结论.     

两纠缠原子之一与腔场相互作用过程的纠缠研究

使一对纠缠的二能级原子之一与单模真空腔场发生共振相互作用,通过选择不同的演化时间,对这个三体系统的其中之一做选择性测量,可调节另外两体的纠缠状态。在不做测量时,研究了在不同的初始状态下,三体纠缠及三体中两两纠缠的演化特性。结果表明,该体系纠缠都呈现周期性的振荡,特别是,通过选择合适的初始状态和演化时间可生成强壮纠缠态———W纠缠态;在特定演化时刻,可使两纠缠原子的纠缠信息完全转化到腔外原子和腔场中去。