Analytical evaluation of molecular electric and magnetic multipole moment integrals over Slater-type orbitals

The analytical expressions are derived for the magnetic multipole moment integrals in terms of electric multipole moment integrals for which the closed formulas through the overlap integrals are obtained. By the use of the derived expressions in terms of overlap integrals, the electric and magnetic multipole moment integrals, the electric and magnetic properties of molecules can be evaluated most efficiently and accurately. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 68: 145–150, 1998     

磁芯材料脉冲间叠加复位研究

介绍了通过反向叠加长脉冲的方法,在双脉冲间隔小于1 μs的情况下对直线感应加速器磁芯进行的脉冲间复位实验,复位后波形幅度得到了明显改善,在最大伏秒值280 kV×100 ns的单脉冲感应腔上得到了两个伏秒值为200 kV×100 ns的感应脉冲。实验表明：当主脉冲脉宽小于100 ns,间隔大于500 ns时,采用脉冲间叠加复位的方法,将主脉冲叠加在一个反向的长脉冲上（脉宽大于10 μs,最大幅度约为主脉冲的20%）形成正负脉冲串,能有效提高感应加速腔磁芯的利用率,且对感应主脉冲没有明显影响,使单脉冲直线感应加速器的多脉冲改造成为可能。     

Reynolds Number Dependence of Energy Spectra in the Overlap Region of Isotropic Turbulence

A Near-Asymptotics analysis of the turbulence energy spectrum is presented that accounts for the effects of finite Reynolds number recently reported by Mydlarski and Warhaft [21]. From dimensional and physical considerations (following Kolmogorov and von Karman), proper scalings are defined for both low and high wavenumbers, but with functions describing the entire range of the spectrum. The scaling for low wavenumbers uses the kinetic energy and the integral scale, L, based on the integral of the correlation function. The fact that the two scaled profiles describe the entire spectrum for finite values of Reynolds number, but reduce to different profiles in the limit, is used to determine their functional forms in the “overlap” region that both retain in the limit. The spectra in the overlap follow a power law, E(k) =Ck _{−5/3 + μ}, where μ and C are Reynolds number dependent. In the limit of infinite Reynolds number, μ → 0 and C → constant, so the Kolmogorov/Obukhov theory is recovered in the limit. Explicit expressions for μ and the other parameters are obtained, and these are compared to the Mydlarski/Warhaft data. To get a better estimate of the exponent from the experimental data, existing models for low and high wavenumbers are modified to account for the Reynolds number dependence. They are then used to build a spectral model covering all the range of wavenumbers at every Reynolds number. Experimental data from grid-generated turbulence are examined and found to be in good agreement with the theory and the model. Finally, from the theory and data, an explicit form for the Reynolds number dependence of φ = ɛL/u ₃ is obtained. This revised version was published online in July 2006 with corrections to the Cover Date.     

关于自旋电子的一些为什么——浅谈与超导电性对抗的磁性元素Fe,Co,Ni为什么形成化合物就超导了?

在近20年来的凝聚态物理研究中,人们在铜基氧化物中发现了高温超导电性,在锰基钙钛矿中发现了巨磁电阻效应,以及近年来发现由铁、钴、镍等传统认为与超导对抗的元素组成化合物后可以形成超导.这些不同的体系有着迥然不同的物理行为,却具有一个共同的特征:这些铜、锰、铁、钴、镍基化合物都是3d电子材料.那么,同为3d电子,为什么在不同的环境中表现出完全不同甚至对抗的行为?文章对这些现象提出了一系列为什么,并对其进行了探讨.     

BaPbO3的电子结构与光子吸收性能

采用固体无机化学反应制备了BaPbO₃微粉,确定了BaPbO₃微粉的结构和低温、低Pb/Ba摩尔比合成BaPbO₃的工艺。研究了该微粉对75kV的X射线的吸收性能,结果表明:含BaPbO₃材料60%(wt)、厚0.64mm的吸收材料,其对X射线的吸收率为86.82%,铅当量为1.3845;而含等量的未反应的PbO和BaCO₃的0.68mm的吸收材料,吸收率仅为44.43%,铅当量为0.3748。结合光子与核外电子相互作用的过程,提出了吸收原子的核外电子云的“交盖”及核外价电子在多个价轨道方向上的伸展是BaPbO₃材料具有优秀的吸收性能的主要原因的推断。进一步,以推广休克尔半经验分子轨道法半定量研究了BaPbO₃材料的铅-氧八面体的电子结构,证明了铅离子与相连的氧离子电子云发生交盖,且核外价电子在多个价轨道方向上均有伸展,初步分析了BaPbO₃材料的电子结构与光子吸收性能之间的关系。     

Spectrochemical Properties of Noncubical Transition Metal Complexes in Solutions. XV. Solution Properties of bis(Salicylideneaniline)Copper(II)

The complex obtained by condensation of salicylideneaniline with copper(II) acetate was studied in a variety of solvents. This deep-brown crystalline compound is soluble in common solvents, such as, chloroform, toluene, dioxane, methanol, ethanol, dimethyl formamide, dimethyl sulfoxide, and acetonitrile—a necessary condition for observing solvatochromism. The complex has been characterized by elemental analysis, molar conductivity, EPR, and ultraviolet (UV) and visible (VIS) spectroscopy. The available X-ray data shows planar coordination geometry for the copper center. Combined multi-technique experiments have been applied to confirm the structure of the complex in solution. The molar conductivities indicate nonelectrolytic properties. EPR measurements preclude the possibility of solvent coordination at the axial positions of the complex. Spectroscopic measurements were used to study the coordination properties of donor atoms and their bonding ability, as well as trichromaticity coordinate calculations. The results obtained show that the interactions of metal with donors depend on donor strength and polarity of solvent.     

Extending the power transform approach for recovering areas of overlapping peaks

Power functions, , are embedded in some modern chromatography detectors and software which not only alter the linear dynamic range of such detectors but also improve the cosmetic aspects of the chromatograms. These aspects include a reduction in baseline noise, improved peak symmetry, and better resolution. However, after raising the electronic output of a detector to a selected power (n > 1), the original peak area information is lost as are very small peaks. Recent advances in the peak processing protocol allow us to recover peak areas from overlapping peak areas, even in noisy environments using power functions. One of the primary protocol requirements of this approach was to have resolution factors ≥0.9. An increasing positive bias in the recovered area was observed as the resolution factors decreased below 0.9. In this work, we extend the capabilities of power function to lower resolution values. This bias is addressed by considering the increasing contributions in peak height coming from adjacent peaks. It is shown that the power function can now be used as long as the peak maxima are visible, making  = 0.5, the lower treatable resolution factor for two peaks of similar areas.     

Semiempirical INDO/S calculations on the absorption spectrum of mono‐ and trinuclear vanadium(II) complexes

This work is concerned with prospective starting materials for the synthesis of larger molecules used as functional models of the substrate binding and reducing site of the vanadium nitrogenase. It is well known that the mononuclear adduct of vanadium(II) chloride with N,N,N′,N′‐tetramethylethylenediamine, henceforth referred to as [VCl₂(tmeda)₂], is a good starting material for the synthesis of trinuclear vanadium complexes. We now report the results of semiempirical calculations on the spectroscopy of [VCl₂(tmeda)₂] using the intermediate neglect of differential overlap (INDO) method. For the mononuclear complex, the ground state was calculated to be a quartet, about 45 kcal/mol below the doublet. For the positively charged trinuclear vanadium complex, [V₃(μ‐Cl)₃(μ₃‐Cl)₂(tmeda)₃]⁺, the ground state was calculated to be a decatet, about 47 kcal/mol below the octet. For both complexes the frontier orbitals are dominated by the vanadium 3d manifold, and accordingly the electronic spectra are dominated by d‐d* excitations within this manifold. The INDO/S‐calculated spectra are in good agreement with the observed UV‐visible spectra in both cases. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem 88: 245–251, 2002     

基于块体离散元法的多面体接触重叠算法

近年来随着非连续介质力学方法的发展,离散元法成为了颗粒材料的物理力学特性研究的重要工具。而对于任意形状复杂块体,精确的接触检测算法一直是离散元法的难题之一。本文基于几何对偶理论,在耦合模拟器CoSim (Coupling Simulator)的块体离散元框架下开发了多面体接触重叠算法。该算法融合了GJK (Gilbert-Johnson-Keerthi)和快速凸包等算法,能够准确计算重叠多面体,进而从接触重叠体中提取接触点、法线方向、接触面积和嵌入深度等接触特性。通过颗粒碰撞测试和砌体结构破坏试验,验证了该算法的准确性和适用性,能够解决多面体的接触问题。