Multi-configuration Dirac-Hartree-Fock (MCDHF) calculations for Zn-like sequence from Z=48 to 54

The 4s4p excitation energies and the 4s2-4s4p E1 transitions for zinc-like ions from Z=48 to 54 are calculated by the multi-configuration Dirac-Hartree-Fock (MCDHF) method in this paper. The results for fine-structure energy levels, wavelengths and lifetimes between Z = 48 (Cd) and Z = 54 (Xe) are presented and compared with other theoretical and experimental results. The calculated values including core-valence correlation are found to be very similar to other theoretical and experimental values. We believe that our calculated values can guide experimentalists in identifying the fine-structure levels in their future work.     

Energy Levels,Lifetimes, and Radiative Data of Xe XXIV

Journal of Applied Spectroscopy - The multi-configuration Dirac–Hartree–Fock method is employed to calculate the energy levels, wavelengths, transition probabilities, and line strengths...     

On the photoelectron spectra of UO2

The Mg Kα and He(II) photoelectron spectra of polycrystalline UO₂ have been recorded. Particular care was taken to prepare a sample surface which was both representative of the bulk and as close to the ideal stoichiometry as possible. The origin of satellite structure in core-level spectra is discussed with the aid of a multi-configuration Dirac—Fock atomic calculation.     

Relativistic Calculations for Be-like Iron

Relativistic configuration interaction calculations for the states of 1s^22s^2, 1s^22s3l （l = s,p,d） and 1s^22p31 （l=s,p,d） configurations of iron are carried out using relativistic configuration interaction （RCI） and multi-configuration Dirac-Fock （MCDF） method in the active interaction approach. In the present calculation, a large-scale configuration expansion was used in describing the target states. These results are extensively compared with other available calculative and experimental and observed values, the corresponding present results are in good agreement with experimental and observed values, and some differences are found with other available calculative values. Because more relativistic effects are considered than before, the present results should be more accurate and reliable.     

Surface Corrugation in Rotational and Diffractive Scattering of O2 from LiF （001）

A quantum dynamic calculation on a five-dimensional O2/LiF （001） model system is performed using the multi-configuration time-dependent Hartree method. The obtained results show that the mechanism of rotational and diffractive excitation in details： Comparison with the rotational excited state, the initially non-rotational state is seen to favor the inelastic scattering in the rotational excitation process. The surface corrugation can damp the quantum interferences and produce a greater amount of rotational inelastic scattering at the expense of the elastic process in the rotational excitation process. The diffraction process and the average energy transferred into the rotational and diffractive mode are also discussed.     

Multiconfiguration Dirac–Fock calculations of Zn K-shell radiative and nonradiative transitions

Zinc K-shell radiative and radiationless transition rates are calculated using the multiconfiguration Dirac–Fock method. Correlation up to the 4p orbital is included in almost all transition rate calculations. Calculated radiative transition rates and transition probabilities are compared with Scofield's Dirac–Hartree–Slater and Dirac–Hartree–Fock calculations, presenting good agreement with the later. Radiative transition intensity ratios involving the strongest lines are compared with theoretical, experimental, and empirical-fit values. Most ratios are in close agreement with the empirical-fit values from NIST's Fundamental Parameters database. Calculated radiationless transition rates and ratios are compared with Chen et al.'s Dirac–Fock values and Safronova et al.'s Dirac–Fock values. The K-LL transition rates are overall lower than Chen et al.'s values, whereas the K-LX and K-XY transition rates are overall higher. Calculated K-LX/K-LL and K-XY/K-LL ratios are relatively close to the experimental values compared. Some calculated intensities relative to K-L are in good agreement with the experimental values, whereas others present worse agreement. The calculated fluorescence yield is higher than all theoretical, experimental, and empirical-fitted values compared, probably because the total radiationless transition rate value calculated in the present work is relatively low.     

Effects of electron correlation and the Breit interaction on one- and two-electron one-photon transitions in double K hole states of He-like ions(10 ≤ Z ≤ 47)

The x-ray energies and transition rates associated with single and double electron radiative transitions from the double K hole state 2s2p to the 1s2s and 1s^2 configurations of 11 selected He-like ions(10 ≤ Z ≤ 47) are calculated using the fully relativistic multi-configuration Dirac–Fock method(MCDF). An appropriate electron correlation model is constructed with the aid of the active space method, which allows the electron correlation effects to be studied efficiently. The contributions of the electron correlation and the Breit interaction to the transition properties are analyzed in detail. It is found that the two-electron one-photon(TEOP) transition is correlation sensitive. The Breit interaction and electron correlation both contribute significantly to the radiative transition properties of the double K hole state of the He-like ions. Good agreement between the present calculation and previous work is achieved. The calculated data will be helpful to future investigations on double K hole decay processes of He-like ions.     

An ab initio investigation of the low-lying electronic states of Bell

Potential energy curves （PECs） for the ground state （X2∑＋） and the four excited electronic states （A2∏, B2∏, C2∑＋, 4∏） of a Bell molecule are calculated using the multi-configuration reference single and double excited configuration interaction （MRCI） approach in combination with the aug-cc-pVTZ basis sets. The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm, and the equilibrium bond length Re and the vertical excited energy Te are determined directly. It is evident that the X2∑＋, A2∏, B2∏, C2∑＋ states are bound and 4∏ is a repulsive excited state. With the potentials, all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero （J = 0） by numerically solving the radial SchrSdinger equation of nuclear motion. Then the spectroscopic data are obtained including the rotation coupling constant w e, the anharmonic constant WeXe, the equilibrium rotation constant Be, and the vibration-rotation coupling constant ae. These values are compared with the theoretical and experimental results currently available, showing that they are in agreement with each other.     

类镁离子Mn XIV和Zn XIX的精细结构能级和辐射寿命

 用全相对论多组态自洽场方法，计算了类镁离子Mn XIV和Zn XIX的两百多个精细结构能级和辐射寿命以及各种跃迁参数。结果分析表明，能级的计算值和实验值符合得很好。     

Systematic Calculations of Total Atomic Binding Energies

Hyperfine Interactions - We have calculated total atomic binding energies of 3- to 91-electron ions of all atoms with Z=3 to 118, in the Dirac–Fock model, for applications to atomic mass...     

金等离子体中Au48+—Au52+平衡分布的统计热力学研究

基于全相对论多组态Dirac-Fock理论，采用“多功能相对论原子结构程序(GRASP2)”，考虑量子电动力学(QED)效应和Breit修正，涉及实验谱中Au等离子体M带的几类重要跃迁，计算了Au48+—Au52+离子的能级结构和能级简并度.用统计热力学方法计算 各离子的配分函数，由配分函数计算等离子体内这五种离子的电离与复合平衡常数，根据同 时反应的平衡理论研究电离与复合达到平衡时等离子体内各离子的相对分布. 关键词： 金等离子体 配分函数 平衡常数 离子丰度     

Relativistic core binding energies of selected atoms: Comparison with experiment and other calculations

Single-configuration Dirac—Fock binding energies are reported for K 2p, Rb 3p, Cs 3d, Mg 1s, Zn 2p, and Cd 3d as well as for the corresponding levels in the cations of these elements and the neighboring rare gases. The results are compared with similar Dirac—Slater and Hartree—Fock calculations, and with experiment. It is found that the calculated binding energies are generally in very good agreement with experiment and are superior to the Dirac—Slater and Hartree—Fock results. The relativistic contribution is shown to be significant even for lighter atoms.     

Solutions of Dirac Equation for Makarov Potential with Pseudospin Symmetry

The pseudospin symmetry in the Makarov potential is investigated systematically by solving the Dirac equation. The analytical solution for the Makarov potential with pseudospin symmetry is obtained by Nikiforov-Uvarov （N-U） method. The eigenfunctions and eigenenergies are presented with equal mixture of vector and scalar potentials in opposite signs, for which is exact.     

Supersymmetric Quantum Mechanics and SUSY Dependent SU（2） Symmetry for a Spin-1/2 Charged Particle in a Magnetic Field

We find that in a supersymmetric quantum mechanics （SUSY QM） system, in addition to supersymmetric algebra, an associated SU（2） algebra can be obtained by using semiunitary （SUT） operator and projection operator, and the relevant constants of motion can be constructed. Two typical quantum systems are investigated as examples to demonstrate the above finding. The first example is the quantum system of a nonrelativistic charged particle moving in x-y plane and coupled to a magnetic field along z-axis. The second example is provided with the Dirac particle in a magnetic field. Similarly there exists an SUτ（2） SUσ（2） symmetry in the context of the relativistic Pauli Hamilt onian squared. We show that there exists also an SU（2） symmetry associated with the supersvmmetrv of the Dirac particle.     

Geometric Structures and Field Equations of Dirac-Lu Space

In this paper, a -invariant Lorentz metric on the Dirac-Lu space is given, and then the geodesic equation is investigated. Finally, we discuss the field equations and find their solutions by the method of separating variables.     

Ferromagnetic-insulators-modulated transport properties on the surface of a topological insulator

Transport properties on the surface of a topological insulator （TI） under the modulation of a two-dimensional （2D） ferromagnet/ferromagnet junction are investigated by the method of wave function matching. The single ferromagnetic barrier modulated transmission probability is expected to be a periodic function of the polarization angle and the planar rotation angle, that decreases with the strength of the magnetic proximity exchange increasing. However, the transmission probability for the double ferromagnetic insulators modulated n-n junction and n-p junction is not a periodic function of polarization angle nor planar rotation angle, owing to the combined effects of the double ferromagnetic insulators and the barrier potential. Since the energy gap between the conduction band and the valence band is narrowed and widened respectively in ranges of 0 ≤ 0 〈π/2 and r/2 〈 0 ≤ π, the transmission probability of the n-n junction first increases rapidly and then decreases slowly with the increase of the magnetic proximity exchange strength. While the transmission probability for the n-p junction demonstrates an opposite trend on the strength of the magnetic proximity exchange because the band gaps contrarily vary. The obtained results may lead to the possible realization of a magnetic/electric switch based on TIs and be useful in further understanding the surface states of TIs.     

Charged Fermions Tunneling from a Rotating Charged Black Hole in 5-Dimensional Gauged Supergravity

Recent research shows that Hawking radiation from black hole horizon can be treated as a quantum tunneling process, and fermions tunneling method can successfully recover Hawking temperature. In this tunneling framework, choosing a set of appropriate matrices γ^μ is an important technique for fermions tunneling method. In this paper, motivated by Kerner and Man＇s fermions tunneling method of 4 dimension black holes, we further improve the analysis to investigate Hawking tunneling radiation from a rotating charged black hole in 5-dimensional gauged supergravity by constructing a set of appropriate matrices γ^μ for general covariant Dirac equation. Finally, the expected Hawking temperature of the black hole is correctly recovered, which takes the same form as that obtained by other methods. This method is universal, and can also be directly extend to the other different-type 5-dimensional charged black holes.     

Study of various charged ρ-meson masses in asymmetric nuclear matter

We study the effective masses of p-mesons for different charged states in asymmetric nuclear matter （ANM） using the Quantum Hadrodynamics II model. The closed form analytical results are presented for the effective masses of p-mesons. We have shown that the different charged p-mesons have mass splitting similar to various charged pions. The effect of the Dirac sea is also examined, and it is found that this effect is very important and leads to a reduction of the different charged p-meson masses in ANM.     

Tunneling of Dirac Particles from Kaluza-Klein Black Hole

Applying the fermions tunneling method, proposed by Kerner and Mann recently, we discuss the tunneling characteristics of Dirac particles from the stationary Kaluza-Klein black hole. To choose Gamma matrix conveniently and avoid the ergosphere dragging effect, we perform it in the dragging coordinate frame. The result shows that Hawking temperature in this case also can be reproduced by the general Dirac equation.     

Integration of the Dirac Equation in Riemannian Space with Group of Motions. I

The example of a Riemannian space with four-dimensional group of motions in which generally the Dirac equation admits no separation of variables, whereas the Klein–Fock equation admits this procedure, is considered. An exact solution of the Dirac equation is found by the method of noncommutative integration. An exact solution of the Klein–Fock equation is constructed by the methods of separation of variables and noncommutative integration.