Forbidden transition properties of fine-structure 2p~3 ~4S_(3/2)–2p~3 ~2D_(3/2,5/2) for nitrogen-like ions

Based on relativistic wave functions from multiconfiguration Dirac–Hartree–Fock and configuration interaction calculations, E2 and M1 transition probabilities of 2p~3 ~4S_(3/2)–2 p~3 ~2D_(3/2,5/2) are investigated in the nitrogen-like sequence with7 ≤ Z ≤ 16. The contributions of the electron correlations, Breit interaction, and the quantum electrodynamic(QED) effects on the transition properties are analyzed. The present results can be used for diagnosing plasma. In addition, several N-like ions can also be recommended as a promising candidate for a highly charged ion(HCI) clock with a quality factor(Q) of transition as high as 10~(20).     

Parameters of Isotope Shifts for 2s2p~(3,1)P_1→ 2s~(2 1)S_0 Transitions in Heavy Be-Like Ions

The field shift and mass shift parameters of the 2s2p~(3,1)P_1→ 2s~(2 1)S_0 transitions in Be-like ions(70 ≤ Z≤ 92)are calculated using the multi-configuration Dirac–Hartree–Fock and the relativistic configuration interaction methods with the inclusion of the Breit interaction and the leading QED corrections. We find that the mass shift parameters of these two transitions do not change monotonously along the isoelectronic sequence in the high-Z range due to the relativistic nuclear recoil effects. A minimum value exists for the specific mass shift parameters around Z= 80, especially for the 2s2p~(3,1)P_1→ 2s~(2 1)S_0 transition. In addition, the field shifts and mass shifts of these two transitions are estimated using an empirical formula, and their contributions are compared along the isoelectronic sequence.     

Transition parameters of Li-like ions(Z = 7–11) in dense plasmas

The energy levels, transition energies, transition probabilities, weighted oscillator strengths, and line strengths of Lilike ions(Z = 7–11) in dense plasmas are investigated in this work. The relativistic effects and electron correlation effects are described by the MCDHF method. The ion sphere model is applied to include the dense plasma screening effect. The ground configuration 1 s~22 s and the excited 1 s~22 p, 1 s~23 l(l = 0–2) are considered. The configuration sets are enlarged until n = 7 where the calculated energy levels have converged. The critical free electron densities of 1 s~23 d states are estimated.Except for 1 s~23 s–1 s~23 p transitions, the transition energies for Δn = 0 increase, and for Δn ≠ 0 decrease with increasing free electron densities. For 1 s~23 s–1 s~23 p transitions, the spectra show blue-shift at lower free electron densities and red-shift at higher free electron densities, and the energy level crossing phenomens are observed at higher free electron densities.     

Effect of Electron Correlation and Breit Interaction on Energies,Oscillator Strengths,and Transition Rates for Low-Lying States of Helium

The transition energies, E1 transitional oscillator strengths of the spin-allowed as well as the spin-forbidden and the corresponding transition rates, and complete M1, E2, M2 forbidden transition rates for 1s~2, 1s2s, and 1s2p states of He I, are investigated using the multi-configuration Dirac–Hartree–Fock method. In the subsequent relativistic configuration interaction computations, the Breit interaction and the QED effect are considered as perturbation, separately. Our transition energies, oscillator strengths, and transition rates are in good agreement with the experimental and other theoretical results. As a result, the QED effect is not important for helium atoms, however, the effect of the Breit interaction plays a significant role in the transition energies, the oscillator strengths and transition rates.     

TcⅪ离子的4s~24p~3—4s4p~4跃迁

通过对KrⅣ—MoⅩ离子4s4p~4组态能级结构的组态相互作用理论分析,找出了其沿等电子系列变化的规律性。在此基础上预言了TcⅪ离子的4s4p~4组态能级。结合前人对4s~24p~3组态的研究结果,进一步计算了4s~24p~3—4s4p~4跃迁的谱线波长和振子强度。     

Dirac R-matrix calculations of photoionization cross sections of Ni Ⅻ and atomic structure data of Ni 

We performed R-matrix calculations for photoionization cross sections of the two ground state configuration 3s~23p~5(~2P_(3/2,1/2)~o) levels and 12 excited states of Ni Ⅻ using relativistic Dirac Atomic R-matrix Codes(DARC) across the photon energy range between the ionizations thresholds of the corresponding states and well above the thresholds of the last level of the Ni XIII target ion. Generally, a good agreement is obtained between our results and the earlier theoretical photoionization cross sections. Moreover, we have used two independent fully relativistic GRASP and FAC codes to calculate fine-structure energy levels, wavelengths, oscillator strengths, transitions rates among the lowest 48 levels belonging to the configuration(3s~23p~4, 3s3p~5, 3p~6, 3s~23p~33d) in Ni XIII. Additionally, radiative lifetimes of all the excited states of Ni XIII are presented. Our results of the atomic structure of Ni XIII show good agreement with other theoretical and experimental results available in the literature. A good agreement is found between our calculated lifetimes and the experimental ones.Our present results are useful for plasma diagnostic of fusion and astrophysical plasmas.     

The KLL dielectronic recombination processes for highly charged krypton, iodine and barium ions

The KLL dielectronic recombination (DR) processes of ions from highly charged helium-like to oxygen-like krypton, iodine and barium ions are studied systematically in the relativistic distorted-wave approximation with configuration interaction. The KLL DR resonant energies, the corresponding resonant strengths and the theoretical spectra for each highly charged ion species are obtained. The results accord well with other available values. The behaviour of KLL resonant strengths for He-like ions with atomic number Z is analysed.     

Multi-reference configuration-interaction calculations on multiply charged ions of carbon monosulfide

The potential energy curves for neutrals and multiply charged ions of carbon monosulfide are computed with highly correlated multi-reference configuration interaction wavefunctions.The correlations of inner-shell electrons with the scalar relativistic effects are included in the present computations.The spectroscopic constants,dissociation energies,ionization energies for ground and low-lying excited states together with corresponding electronic configurations of ions are obtained,and a good agreement between the present work and existing experiments is found.No theoretical evidence is found for the adiabatically stable CSq+(q>2) ions according to the present ab initio calculations.The calculated values for 1st-6th ionization energies are 11.25,32.66,64.82,106.25,159.75,and 224.64 eV,respectively.The kinetic energy release data of fragments are provided by the present work for further experimental comparisons.     

Uncertainty evaluation of the isotope shift factors for 2s2p~(3,1)P_1~o–2s~2 ~1S_0 transitions in B Ⅱ

Accurate isotope shift factors of the 2s2p~(3,1)P_1~o–2s~2 ~1S_0 transitions in B II, obtained with the multi-configuration Dirac–Hartree–Fock and the relativistic configuration interaction methods, are reported. We found a linear correlation relation between the mass shift factors and the energies for the transitions concerned, considering all-order electron correlations. This relation is important for estimating the uncertainty in the calculation of isotope shift factors. These atomic data can be used to extract the nuclear mean-square charge radii of the boron isotopes with halo structures or to resolve the high precise spectroscopy of B II in astronomical observation.     

Relativistic Configuration Interaction Treatment of Generalized Oscillator Strength for Krypton

A fully relativistic configuration interaction method is developed to investigate the transition energies and general oscillator strengths of the lower lying states of krypton, for both optically allowed and optically forbidden transitions. The calculated results are in agreement with the recent experimental measurements. The calculated transition energies for the 5s and 5s＇ transitions are 9.970 and 10. 717eV, which agree with the experimental data of 10.033 and 10.643 eV. The calculated oscillator strengths are 0.211 and 0. 170, comparable with the experimental results 0.214（±0.012） and 0.194 （±0.012）, respectively. The momentum transfer positions （K^2 in a.u.） of the minimum and maximum GOSs in the 4s^24p^6 → 4s^24p^5 （5s ＋ 5s＇） transitions are 1.105 and 2.225, comparable with the measurements results 1.24 and 2.97 [Phys. Rev. A 67 （2003） 062708].     

Theoretical study on K, L, and M X-ray transition energies and rates of neptunium and its ions

The transition energies and electric dipole （El） transition rates of the K, L, and M lines in neutral Np have been theoretically determined from the MultiConfiguration Dirac-Fock （MCDF） method. In the calculations, the contributions from Breit interaction and quantum electrodynamics （QED） effects （vacuum polarization and self-energy）, as well as nu- clear finite mass and volume effects, are taken into account. The calculated transition energies and rates are found to be in good agreement with other experimental and theoretical results. The accuracy of the results is estimated and discussed. Furthermore, we calculated the transition energies of the same lines radiating from the decaying transitions of the K-, L-, and M-shell hole states of Np ions with the charge states Np1＋ to Np6＋ for the first time. We found that for a specific line, the corresponding transition energies relating to all the Np ions are almost the same; it means the outermost electrons have a very small influence on the inner-shell transition processes.     

Relativistic Energies and Auger Widths of High-Lying Doubly-Excited States 1s^23lnl′ ^1De in Be-Like O^4＋ Ions

The saddle-point variational method and restricted variational method are used to calculate energies of doublyexcited singlet states 1s^23lnl′ （n =3-.） ^1 De in Be-like O^4＋ ions, including the mass polarization and relativistic corrections. The saddle-point complex-rotation method is used to compute the Auger widths and Auger transition rates. These results are compared with other theoretical and experimental data in the literature.     

Absolute Cross Sections for Near-Threshold Electron-Impact Excitation of the 2s^2S→2p^2P Transition of Li-Like C^3＋, N^4＋, and O^5＋ Ions

Excitation cross sections of 1s^22s ^2S1/2 → 1s^22p^2p1/2,3/2 transition among the fine-structure levels in Li-like C^3＋, N^4＋, and O^5＋ ions are calculated for energies of the near-threshold by using the relativistic distorted-wave program REIE06. The target state wavefunctions are calculated by using the Grasp92 code. The continuum orbitals are studied in the distorted-wave approximation, in which the direct and exchange potentials among all the electrons are included. The results of the Li-like C^3＋ ion settle the discrepancy between several previous experiments by using the crossed-beams fluorescence method, in good agreement with the measurements of Savin et al. Moreover, the results in Li-like N^4＋, and O^5＋ ions are compared with the previous experiments, and a good agreement is obtained.     

Optical Planar Waveguides in KTiOPO4 Crystals by MeV Oxygen Ion Implantation

We report on the optical planar waveguide formation in KTiOPO4 crystals by single or double oxygen ion implantation at energies of 2.4-3.0 MeV and doses of 1015 ions/cm^2. The dark-line spectroscopy properties are investigated by a prism-coupling method. With an effective refractive index method, the refractive index profiles of the waveguides are reconstructed. The program code TRIM＇98 （transport of ions in matter） is used to simulate the implantation process of oxygen ions into the KTiOPO4 crystal. It is found that an inherent relationship exists between the nuclear damage and the refractive index changes induced by the ion-beam implantation.     

Time-resolved spectroscopy for 5s~('4)D_(7/2) state transitions undergoing electron–ion recombination in femtosecond laser-produced copper plasma

In the femtosecond laser-produced Cu-plasma, the transient transition dynamics that the excited state 5s~('4)D_(7/2) via electron–ion recombination transfers to 4p~('4)F_(9/2)~0(465.11 nm, Λ1 line) and 4p~('4)D_(7/2)~0(529.25 nm, Λ_2 line) states are investigated by using the time-resolved spectroscopy. The occupation number and relevant lifetime of the excited state 5s~('4)D_(7/2),the temporal evolutions of spectral intensities for Λ_1 line and Λ_2 line emissions are demonstrated to be in direct proportion to the employed laser intensity, which reveals the transient features of transition dynamics clearly differing from that resulted in the traditional collision excitation. Furthermore, some unique characteristics for Λ_1 and Λ_2 transitions stemming from electron–ion recombination are examined in detail.     

Ab initio prediction on ferrotoroidic and electronic properties of olivine Li4MnFeCoNiP4O16

First-principles calculations predict that olivine Li4MnFeCoNiP4O16 has a large toroidal moment and ferrimagnetic configuration with a magnetic moment of 1.99μB per formula unit. Density functional theory plus U (DFT+U) shows an indirect band gap of 0.65 eV in this hypothetical material. The band gap is not simply related to the electronic conductivity when it is used as cathode material in rechargeable Li-ion batteries. Based on the orbital-resolved density of states for the transition-metal ions in the hypothetical material, Co, Ni and Mn are in the high-spin configuration while Fe is in the low-spin configuration, which leads to a large resulting toroidal moment deriving from the Co and Ni ions. The spin configuration of the transition-metal ions in the system breaks the space-and time-inversion symmetry and leads to the magnetoelectric property simultaneously. The ferrotoroidic domain, the fourth form of ferroic, is observed in this new material, as in the case of LiCoPO4 reported recently.     

Rh ⅩⅢ—Cd ⅩⅥ离子4s~24p~3—4s4p~4能级与跃迁的理论计算

用HFR (Hartree-Fock with relativistic corrections)方法对Rb Ⅴ—Cd ⅩⅥ离子4s~24p~3和4s4p~4组态能级结构做了全面系统的理论计算研究.通过分析能级结构参数的HFR理论计算值与基于实验能级拟合得到的计算值之比值随着原子序数Z_c变化的规律,运用广义拟合外推方法预言了这些离子能级结构参数.由此进一步计算了Rh ⅩⅢ,Pd ⅩⅣ, Ag ⅩⅤ和Cd ⅩⅥ离子4s~24p~3 (~4S_(3/2),~2P_(1/2,3/2),~2D_(3/2,5/2))和4s4p~4 (~4P_(1/2,3/2,5/2),~2P_(1/2,3/2),~2D_(3/2,5/2),~2_(S_(1/2)))组态能级以及电偶极跃迁波长与振子强度.研究表明,对于4s~24p~3组态,单组态近似可以得到较满意的结果;而对于4s4p~4组态,只有在考虑了4s~24p~24d的组态相互作用效应时,计算结果的准确性才能明显得到提高.同时,本文还运用全相对论grasp2K-DEV程序包计算了Rh ⅩⅢ—Cd ⅩⅥ离子组态能级.对于Rh ⅩⅢ离子4s~24p~3 (~2P_(1/2)), Pd ⅩⅣ离子4S~24p~3(~4S_(3/2),~2P_(1/2,3/2),~2D_(3/2,5/2))和4s4p~4(~2P_(1/2,3/2),~2D_(3/2,5/2,)~2S_(1/2)),能级均无实验值;对于Ag ⅩⅤ和Cd ⅩⅥ离子,截至目前还没实验能级数据,没有实验能级值的所有数据均仅来自本文的计算数值.本文计算结果与已有实验值吻合得很好.     

Transition probabilities and lifetimes of the low-lying levels of Fe XIV

The multi-configuration Dirac-Fock method is employed to calculate the transition energies,probabilities,and oscillator strengths for electric dipole allowed(E1) and forbidden(M1,E2,M2) lines for the 3s23p,3s3p2,3s23d,3p3,and 3s3p3d configurations of Fe XIV.The lifetimes of all 40 levels of these low-lying configurations are also derived.The valence-valence and core-valence correlation effects are accounted for in a systematic way.Breit interactions and quantum electrodynamics(QED) effects are estimated in subsequent relativistic configuration interaction(CI) calculations.The present results are in good agreement with other available theoretical and experimental values,and therefore can be used for the further astrophysical investigations.     

Thermal Shifts and Electron—Phonon Interactions of ^4T2 and ^4T1 Broad Bands for Ruby

For the first time,by taking into account all the irreducible representations and their components in the electron-phonon interaction (EPI) as well as all the levels and the admixtures of wavefunctions within d^3 electronic electron-phonon interaction (EPI) as well as all the levels and the admixtures of wavefunctions within d^3 electronic configuration,the values of parameters in expressions of Raman and optical-branch terms of thermal shifts (TS) due to EPI for three levels,^4T2 band and ^4T1 band of ruby have been evaluated;the contributions to TS of ^4T2 and ^4T1 broad bands from thermal expansion have also been calculated;and then,the TS of the peak energies of ^4T2 and ^4T1 broad bands have been calculated.The results are in satisfactory agreement with observed data.The values of single-electron reduced matrix elements representing the strengths of EPI of ^4T2 and ^4T1 bands have respectively been determined.For TS of the peak energies of ^4T2 and ^4T1 bands,it is found that the contribution to TS from the second-order term in EPI Hamiltonian is dominant;TS due to EPI of acoustic branches are over two times as much as those of optical branches,and both of them increase rapidly with temperature;the neighbor-level term is insignificant;the contribution to TS from thermal expansion is specially important,and all the three terms of TS of ^4T2 or ^4T1 band are red shifts.     

THEORETICAL CALCULATION OF THE RELATIVISTIC SUBCONFIGURATION-AVERAGED TRANSITION ENERGIES

A method for calculating the average energies of relativistic subconfigurations in highly ionized heavy atoms has been developed in the framework of the multiconfigurational Dirac－Fock theory. The method is then used to calculate the average transition energies of the spin-orbit-split 3d－4p transition of Co-like tungsten, the 3d－5f transition of Cu-like tantalum, and the 3d－5f transitions of Cu-like and Zn-like gold samples. The calculated results are in good agreement with those calculated with the relativistic parametric potential method and also with the experimental results.