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。     

类Li钙离子精细结构能级和软X射线光谱的理论计算

用多组态HFR方法计算了类Li等电子序列钙(Ca,Z=20)离子1s~2nl(n=2～6,l=0～5)组态的所有能级和电偶极跃迁的软X射线光谱,其中4f→3d,5f→3d及5d→3p、4d→3p由于其下能级跃迁速率较大,容易形成粒子数反转因而可作为激光跃迁,5f→3d、6f→3d跃迁已处于“水窗”波段,而4f→3d的激光跃迁(5.77nm)已为我们最近的实验所证实.并将我们的计算结果与其它理论计算和实验数据进行了比较.     

Quasi-atomic fine structure in the Auger spectra of solid silver and indium

High resolution M₄,₅N_4,5N_4,5 Auger spectra of Ag and In reveal fine structure, which may be interpreted in terms of spin-orbit splitting of the initial state and multiplet structure in the final state. Interaction between d holes in Ag is an important factor in determining the shape of the Auger spectrum, and so the Auger profile is not related in any simple way to the one-particle density of states.     

Semiempirical tight-binding calculation of the Schottky barrier heights

Barrier heights of the interfaces between metal monolayers and the (110) surfaces of GaAs, GaP, ZnSe and ZnS were calculated in the tight-binding approach. The slopes of the calculated dependences of barrier height vs work function agree very well with experiment in all cases. In accordance with recent empirical conclusions the calculation indicates that covalent crystals have stronger chemical bonds with metal overlayers than do ionic crystals.     

Binding energy and fine structure of the He^- ion

The variational method using a multiconfiguration wavefunction is carried out on the core-excited state 1s2s2p^4 p^0 for helium negative ion, including mass polarization and relativistic eorreetions. Binding energy and fine structure are reported. The results are compared with other theoretical and experimental date in the literature.     

Binding energy and fine structure of the He- ion

The variational method using a multiconfiguration wavefunction is carried out on the core-excited state 1s2s2p 4P0 for helium negative ion,including mass polarization and relativistic corrections.Binding energy and fine structure are reported.The results are compared with other theoretical and experimental date in the literature.     

Semiempirical calculation of the surface dipole barrier in metals

The surface dipole barrier D of metals is calculated from experimental work functions and theoretical bulk chemical potentials obtained by the Augmented-Spherical-Waves method of Williams et al. Two independent linear relations between D and the electron density at the boundary of Wigner-Seitz cells are found for transition and non transition metals. An explanation for this difference is offered.     

Semiempirical calculation of the peroxide bridge in glassy silicon dioxide

The characteristics of a peroxide bridge are studied by the quantum-mechanical semiempirical method MPNDO/3 in the model of a molecular cluster. The geometry of the cluster was optimized for different distances between silicon atoms. The coordinates of the two oxygen atoms forming the peroxide bridge were employed as the optimization parameters. The minimum total energy of the cluster was sought. The scheme of single-electron levels was found. The effect of the peroxide bridge on the electronic structure of v-SiO₂ reduces to splitting of shallow levels from the edges of allowed bands, corresponding to strongly localized states. The energy of formation of a cluster in the presence of a peroxide bridge is close to the energy of formation of a cluster without defects.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 4, pp. 35–38, April, 1987.The authors thank Professor V. L. Bonch-Bruevich and the participants of his seminar at Moscow State University for their interest in this work and for useful discussions.     

High-precision calculation of the hyperfine structure of the HD+ ion

High-precision laser spectroscopy of ultracold hydrogen molecular ions has the potential of improving the precision of the electron-to-proton mass ratio. An accurate knowledge of the spin structure of the transition is required in order to permit precise comparison with experimental transition frequencies. We calculate with a relative accuracy of the order of O(alpha2) the hyperfine splitting of the rovibrational states of HD+ with orbital momentum L相似文献   

Precision calculation of fine structure in helium and Li~+

The fine structure constant α can be extracted from high-precision spectroscopy of the 23 P J fine structure splittings in helium and light helium-like ions. In this work, the 23 P J fine structure splittings of helium and Li+ion are calculated,including relativistic and QED corrections of order mα4, mα4(m/M), mα5, mα5(m/M), and Douglas–Kroll operators of mα6and mα6(m/M), which provide an independent verification for the previous calculations performed by Drake [Can.J. Phys. 80 1195(2002)] and by Pachucki and Yerokhin [Phys. Rev. A 79 062516(2009); Phys. Rev. Lett. 104 070403(2010); Can. J. Phys. 89 1139(2011)]. The results of the three groups agree with each other.     

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.     

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.     

Semiempirical calculation of the fine-structure parameters for np 5 n′p configurations

The fine-structure parameters are calculated semiempirically in the intermediate coupling scheme for the np ⁵ n′p configurations of rare gas atoms and a number of ions. The calculation is based on the two-electron matrix of the energy operator, which takes into account, along with the electrostatic interaction, all magnetic interactions. Diagonalizing the energy matrix with the calculated values of the fine-structure parameters yields energy values exactly coinciding with the experimental data, as well as the coupling coefficients and the gyromagnetic ratios. The results obtained are compared with the available literature data.     

Diagnostics of indium clusters in indium nitride by low-energy ion scattering spectroscopy

Using diagnostics based on analysis of single and double scattering of argon ions with energies in the keV range, we study the fraction of indium clusters in an indium nitride sample.     

氦原子Rydberg态10G—10M磁精细结构的计算

通过自洽迭代求解Hartree方程，得到了氦原子1snl组态下的严格数值解波函数，以此构造LS耦合谱项(支项)波函数作为基矢.采用线性变分法，同时考虑交换作用和Breit-Bethe近似下的磁相互作用项，计算了氦Rydberg态10G—10M系列能级的磁精细结构，计算结果很好地符合已有的实验值.对计算方法的进一步改进提出了设想和讨论. 关键词： 氦原子 Rydberg态 磁精细结构 自洽迭代     

Effect of ion implantation on the fine structure of NiAl-based coatings formed by magnetron deposition

The phase composition and fine structure of intermetallic coatings are investigated by electron microscopy and X-ray analysis. It is shown that intermetallic Ni₃Al is the main phase of the coating for all samples under study. Ion implantation of coatings with aluminum and boron ions leads to changes in the lattice parameter and the parameters of long-range order, internal elastic stress, grain size, and dislocation structure.     

Semiempirical studies of the electronic structure of aluminophosphide and Haeckelite boronitride nanotubes

The paper presents the results of semiempirical quantum-chemical calculations of the electron energy characteristics of Haeckelite boronitride nanotubes (n, n)-BN₄₆₈ (n = 3, ..., 14), (n, n)-BN₄₈ (n = 3, ..., 11), and (n, n)-BN₅₇ (n = 4, 5, 6). The nanotubes were found to be dielectrics with forbidden band widths from 5.5 to 8 eV. The forbidden band energy of the nanotubes increased as their diameter grew. The influence of substitution defects on the physical properties of Haeckelite boronitride nanotubes was studied for the example of the carbon atom.