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中国物理学会期刊

Z = 6—51间类锂离子等电子序列激发能及辐射跃迁速率

CSTR: 32037.14.aps.74.20250611

Excitation energies and radiative transition rates of isoelectronic sequences of Li-like ions with Z = 6–51

CSTR: 32037.14.aps.74.20250611
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  • 本文基于多组态Dirac-Fock方法(multi-configuration Dirac-Fock, MCDF)和组态相互作用方法(configuration interaction, CI)系统计算了类锂等电子序列Z = 6—51间C3+, F6+, Mg9+, P12+, Ar15+, Sc18+, Cr21+, Co24+, Zn27+, As30+, Kr33+, Y36+, Mo39+, Rh42+, Cd45+, Sn37+, Sb38+共17种离子 1\rm s^2nl~ (n\leqslant4, \;l\leqslant3) 对应的15个能级激发能以及能级间的所有电偶极(E1)、磁偶极(M1)和电四极(E2)跃迁速率. 将所得计算结果与NIST数据库及先前的一些理论结果进行对比, 当前的绝大部分激发能计算结果与NIST数据的差异在0.02%以内, 且显著优于先前同样采用MCDF+CI方法得到的理论结果. 而大部分跃迁速率计算结果与NIST数据的差异亦在5%以内, 部分与NIST数据差异较大的激发能以及跃迁速率数据, 当前的结果与先前同样采用MCDF+CI方法得到的理论结果相符, 这一结果提示未来需对这些跃迁进行更加深入的理论和实验研究. 本研究可为未来天体和实验室等离子体的实验诊断和理论模拟提供了精确的数据支撑. 本文数据集可在https://www.doi.org/10.57760/sciencedb.j00213.00154中访问获取.

     

    Li-like ions widely exist in astrophysical and laboratory plasmas, and their precise atomic parameters (e.g. excitation energies and transition rates) are very important for plasma diagnostics and spectral analysis. In this work, we employ the GRASP2018 software package, which is widely used in atomic structure calculations, to systematically compute the lowest 15 energy levels and the electric dipole (E1), magnetic dipole (M1), and electric quadrupole (E2) transition rates between them of 17 Li-like ions across the isoelectronic sequence (Z = 6–51: C3+, F6+, Mg9+, P12+, Ar15+, Sc18+, Cr21+, Co24+, Zn27+, As30+, Kr33+, Y36+, Mo39+, Rh42+, Cd45+, Sn37+, Sb38+). The calculations are based on the multi-configuration Dirac-Fock (MCDF) and configuration interaction (CI) method combined with high-order relativistic corrections and quantum electrodynamics effects such as Breit interaction, self-energy correction and vacuum polarization. The computational convergence is achieved. The calculated excitation energies and transition rates are compared with the NIST database and previous theoretical results. Due to the reasonable construction and larger scale of baseset, the current computational results show evident improvement compared with the results obtained using the same MCDF+CI method previously. Particularly for the two lowest excited states, 1s22p1/2 and 1s22p3/2, which exhibit slower convergence, the relative difference between current results and the NIST data is reduced by one to two orders of magnitude compared with previous MCDF+CI calculations. This accuracy even approaches that achieved by S-matrix methods specifically optimized for the ground state and these two lowest excited states. For transition rates, except for certain weak transitions with rates below 10^3\;\mathrms^-1 , the difference between our calculations and previous theoretical results obtained using the MCDF+CI method is still within 1%. Furthermore, our calculations accord with the NIST data within 5% for the majority of transitions. A comparison of NIST data with other previous theoretical results shows evident discrepancies between our calculations and the NIST data for some excitation energies and transition rates. Our results are consistent with other theoretical results for these specific values, indicating that these particular energy levels and transitions need more detailed theoretical and experimental investigation. This work provides highly accurate data for supporting experimental diagnostics and theoretical modeling of astrophysical and laboratory plasmas in future research. The datasets presented in this paper are openly available at https://www.doi.org/10.57760/sciencedb.j00213.00154.

     

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