类锂离子体系高角动量态1s2ng(n=5～9)的精细结构的理论计算

利用全实加关联方法,以类锂等电子序列为研究对象,通过自旋－轨道相互作用和自旋－其它轨道相互作用算符的期待值计算了类锂离子等电子序列（Z=9～20）的高角动量1s2ng(n=5～9)激发态的精细结构劈裂.为了获得更精确的理论结果,在类氢近似下估算了高阶相对论修正和量子电动力学（QED）效应对精细结构的贡献,得到的结果与等电子序列规律符合的很好。     

类锂离子体系高角动量态1s2ng(n=5～9)的精细结构的理论计算

利用全实加关联方法,以类锂等电子序列为研究对象,通过自旋－轨道相互作用和自旋－其它轨道相互作用算符的期待值计算了类锂离子等电子序列（Z=9～20）的高角动量1s2ng(n=5～9)激发态的精细结构劈裂.为了获得更精确的理论结果,在类氢近似下估算了高阶相对论修正和量子电动力学（QED）效应对精细结构的贡献,得到的结果与等电子序列规律符合的很好。     

Theoretical calculation of the conformation and crystal structure of poly-L-hydroxyproline

The intra-and intermolecular forces determining the conformation of poly-L-hydroxyproline have been examined. The vacuum conformation of the isolated molecule has the left-hand trans configuration of poly-L-proline II with Ψ = 295°. A second less favorable low-energy form is the right-hand superhelix, also previously described for polyproline. No cis conformation was found to be feasible. Introduction of intermolecular interaction functions shows that the conformation in the solid state is strongly modified to accommodate such interactions. The rotation angle corresponding to the minimum energy in the solid is found to be Ψ = 343°. The crystal structure predicted from these calculations is a hexagonal lattice with a₀ = 12.5 Å and c₀ = 9.1 Å with space group P3₂. Three helices are required in the fundamental structural unit. These results are in excellent agreement with X-ray evidence.     

导电分子巯基紫罗碱电子结构的理论计算

用密度泛函B3LYP/6-31G**计算方法,对不同碳链长度和不同氧化态( V2 +/V+.)紫罗碱二硫醇的平衡几何构型及相应电子结构的研究表明,两种氧化态在吡啶环共面性和前线轨道电子集居上的差异与特征,导致氧化态V2 +成为紫罗碱亲合金原子形成Au-S-nVn-S-Au结构的关键组分,自由基V+.则在该结构的氧化还原电子传导中发挥核心作用.S-S核间距与前线轨道能隙的计算结果表明,在紫罗碱二硫醇单分子电导的测量中,亚甲基数n达到12的分子长度是有效的.     

Theoretical band structure calculation and superconductivity of NbC under pressure

Abstract

We report a theoretical calculation of the band structure and superconductivity of niobium carbide in the NaCl structure under pressure. The effect of pressure on the band structure is obtained by means of the self-consistent linear muffin-tin orbital method. The parameters necessary to calculate the superconducting transition temperature (T_c) are taken from our band structure results. The dependence of total energy on volume is calculated and is in good agreement with other earlier works. The calculated value of the cell parameter is in agreement with the experimental value (8.45 a.u). McMillan formula is used to calculate the value of T_c The calculated values of T_c are compared with the available experimental data.     

氦原子自旋-自旋相互作用精细结构参数的理论计

利用多电子原子的精细结构哈密顿算符的球张量形式,通过计算氦原子的自旋-自旋相互作用哈密顿算符在|LSJMJ〉表象中的矩阵元,导出了氦原子的自旋-自旋相互作用精细结构参数的理论计算式,并就氦原子(n1s)(n2p)组态具体计算参数B之值.     

氦原子自旋-其它轨道相互作用精细结构参数的理论计算

以多电子原子精细结构哈密顿的球张量形式和氦原子非相对论性能级结构理论为基础,借助不可约张量理论,建立了计算氦原子自旋-其它轨道相互作用精细结构参数的一种解析理论形式.完成了所有的角向积分和自旋求和计算,自旋-其它轨道相互作用精细结构参数最终用若干个径向积分来表示.以氦原子(1s2p)3P态为例,借用类氢形式的径向函数对这些径向积分进行了近似计算.计算结果表明:在氦原子的精细结构中,自旋-其它轨道相互作用与纯自旋-轨道相互作用的作用效果相反;在总自旋-轨道相互作用精细结构参数中,自旋-其它轨道相互作用起决定性作用,它决定着精细结构分裂的顺序.     

Theoretical description of the towing mode through a time-dependent quantum calculation

The target emission for the reaction of ⁵⁸Ni and ⁵⁸Ni at 44 MeV/A is investigated in a time-dependent quantum model. We show that, besides the well-known mechanisms of particle emission, a new phenomenon which gives rise to a specific angular and energetic distribution of the particle emission, is also expected. Properties of this mechanism are similar to the so-called “towing mode”, recently observed experimentally in a similar reaction (J.A. Scarpaci et al., Phys. Lett. B 428 (1998) 241). Characteristics of this new emission type are described.     

Theoretical calculation of electronic structure and X-ray absorption near-edge structure of cathode materials for Li ion batteries

First principles calculations were performed on the electronic structure, chemical bonding and X-ray absorption near edge structure (XANES) of various lithium transition metal oxides. In the electronic structure using the discrete variational Xα method (DV-Xα), chemical bonding is changed by Li deintercalation. Li is found to be nearly ionized in LiMO₂ and strong covalent bonding between M and O is noted. The larger the difference of covalency between cation and nearest neighbor anion when Li intercalated/deintercalated is, the lower the voltage calculated by Vienna Ab Initio Simulation Package (VASP) is. By calculations of transition state, we reproduce the characteristics of the spectra as well as the chemical shifts and the origin of peaks appearing in the experimental XANES spectra is interpreted in terms of orbital interactions using bond overlap population diagrams.     

Theoretical fluid mechanics

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The Velocity of Light. By J. H. Sanders. [Pp. x + 144.]

Early Electrodynamics. The First Law of Circulation. By R. A. R. Tricker. [Pp. vii + 217.]

Kinetic Theory: Volume 1. The Nature of Gases and of Heat. By S. G. Brush. [Pp. xi + 181.]

Men of Physics: Irving Langmuir. By Albert Rosenfeld. [Pp. 369.]

Phyiics is Fun. Book Three. By Jim Jardine. (London: Heinemann Educational Books Ltd., 1966.) [Pp. vii + 168.] Hard cover, 13s. 6d.; paper cover, 11s. 6d.

Transformations in Optics. By Lawrence Metz. (Wiley &; Sons, 1965.) [Pp. viii + 116.] 70s.

Relativity and Common Sense. By Hermann Bondi. (Heinemann, 1965.) [Pp. xi + 177.] 8s. 6d.

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Physics of the Solar Corona. (2nd Edition.) By I. S. Shklovskii. (Pergamon Press, 1966.) [x + 475.] £6.

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Physics Education. (The Institute of Physics and the Physical Society.)     

氩气折射率的理论计算

本文在考虑了电子间交换相互作用以及内外壳层电子的不同屏蔽效应的基础上,根据变分原理确定了氩原子基态各电子的波函数,并利用电子云导体模型,计算了基态氩气的电子云等效体积和折射率,计算结果与实验值符合的很好。     

惰性气体输运性质的理论计算

利用惰性气体原子间相互作用势,系统计算了5种惰性气体的输运系数,包括第二维里系数B、扩散系数D、热传导系数λ、黏滞系数η和热扩散因子αT的计算.从输运性质的计算证明了TangToennies势模型的准确性. 关键词： 惰性气体 TangToennies势模型 输运系数 计算     

氩气折射率的理论计算

本文在考虑了电子间交换相互作用以及内外壳层电子的不同屏蔽效应的基础上,根据变分原理确定了氩原子基态各电子的波函数,并利用电子云导体模型,计算了基态氩气的电子云等效体积和折射率,计算结果与实验值符合的很好.     

自由电子气冲击压缩特性的理论计算

用自由电子气模型对自由电子气(费米能为5 eV)的冲击压缩雨贡纽曲线、冲击温度进行了数值计算.冲击压力、内能和冲击温度被计算为压缩度的函数.计算结果表明,自由电子气(费米能为5eV)的冲击压缩极限近似为初始密度的4倍.     

碳原子1s22s22pns 3P态精细结构的理论计算

提出了构造碳原子1s22s22pns 3P态波函数的新方法,以多电子原子精细结构哈密顿的球张量形式和不可约张量理论为基础,开发了一套计算碳原子1s22s22pns 3P态精细结构的Mathemtica程序,具体计算了碳原子1s22s22pns 3P(n=3-6)态的精细结构(包括自旋-轨道相互作用、自旋-其它轨道相互作用和自旋-自旋相互作用),计算结果与实验值非常接近。     

Rayleigh-ritz calculation of the resonant modes of a solid parallelepiped in a pressurizing fluid

Resonant ultrasound spectroscopy relies on comparisons of experimentally determined vibrational spectra to theoretically computed spectra for the extraction of the elastic moduli of the solid samples. To determine the pressure dependence of these moduli, resonant spectra are taken for samples pressurized by a surrounding gas and knowledge of the contribution of the surface loading of the sample by the gas is needed in order to extract the intrinsic pressure dependence of the moduli. To facilitate the required comparisons, a Rayleigh-Ritz variational calculation of the vibrational spectrum is formulated which includes the loading of the solid by the pressurizing fluid. This formalism is used to compute the effect of gas loading on the vibrational spectrum of an isotropic, solid parallelepiped.     

氖原子光电子角分布的理论计算

本文利用密度矩阵理论和Racah代数推导出了光电子角分布的一般计算公式, 并在多组态Dirac-Fock方法基础上发展了计算原子光电离过程中产生的光电子角分布的相对论程序, 利用该程序对氖原子2s和2p光电子角分布的偶极和非偶极参数进行了具体计算, 所得结果与已有文献具有很好的一致性. 在此基础上, 本文讨论了光子与电子相互作用多级展开中的非偶极项以及入射光的极化性质对光电子角分布的影响.     

飞秒电子衍射系统中调制传递函数的理论计算

主要介绍了飞秒电子衍射系统的组成及设计指标. 包括光电阴极、电子聚焦系统、电子偏转系统、双微通道板(MCP)电子探测器等，并给出了基本的设计思路、设计结果. 光电阴极是由位于蓝宝石晶体上面的银膜构成，为了获得足够小的电子束斑以及减小电子上靶时的角度，紧贴栅极后放置一个100μm的小孔，对电子束的形状和大小进行限制. 采用磁电子透镜进行聚焦，电子衍射图样由放置在样品后面的双MCP像增强器进行探测. 在设计计算时，用Monte Carlo方法对光电子的初能量、初角度以及初位置分布进行抽样，用有限元法计算磁透镜 关键词： 飞秒电子枪 有限元法 Monte Carlo模拟 调制传递函数     

碳原子1s~22s~22pns~3P态精细结构的理论计算

提出了构造碳原子1s~22s~22pns ~3P态波函数的新方法,以多电子原子精细结构哈密顿的球张量形式和不可约张量理论为基础,开发了一套计算碳原子1s~22s~22pns ~3P态精细结构的Mathemtica程序,具体计算了碳原子1s~22s~22pns ~3P(n=3～6)态的精细结构(包括自旋-轨道相互作用、自旋-其它轨道相互作用和自旋-自旋相互作用),计算结果与实验值非常接近.     

Theoretical and numerical calculation of the acoustic radiation force acting on a circular rigid cylinder near a flat wall in a standing wave excitation in an ideal fluid

The acoustic radiation force acting on a cylinder near a flat wall in a standing wave is calculated by analytical methods and numerical simulations. An exact theoretical solution is presented as well as an approximate solution. The approximate solution is in algebraic form and quite easy to compute. The numerical simulation is based on FVM (Finite Volume Method) on unstructured triangular meshes. The exact theoretical, approximate and numerical solutions are compared with each other and good agreements are obtained. Furthermore, the effects of the flat wall are investigated in detail by the three methods.