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中国物理学会期刊

中性镧系原子Pr I(Z=59)能级结构计算

Energy levels calculation of neutral praseodymium (Pr I)

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  • 镧系元素由于4f电子部分填充,具有复杂的能级结构和丰富的光谱特征,获得其精确的原子结构数据具有重要意义。本文使用基于HFR方法的Cowan原子结构计算程序,对中性镨原子(Pr I)多个组态的能级结构进行了计算,并结合实验能级进行了半经验参数拟合。获得了相应组态的原子结构参数、能级结构、Landé g因子及波函数组分,并对实验尚未报道的同谱项不同J值能级进行了理论预测。计算结果与实验数据整体符合良好。针对NIST数据库中部分能级归属存在不确定性的情况,本文给出了理论计算结果,为相关能级的分析提供了参考依据。所得结果丰富了中性Pr原子的光谱数据,可为其能级分类及相关理论研究提供参考。

     

    Lanthanide elements exhibit complex energy-level structures and rich spectroscopic characteristics due to the partial filling of the 4f shell. Therefore, obtaining accurate atomic structure data for these elements is of great importance. In this work, the energy-level structures of six representative configurations of neutral praseodymium (Pr I), including three odd-parity and three even-parity configurations, were investigated using the Cowan atomic structure code based on the Hartree-Fock method with relativistic corrections (HFR). Semi-empirical parameter fitting was performed by combining the calculated results with experimental energy levels. The corresponding atomic structure parameters, energy levels, Landé g factors, and leading wavefunction components were obtained. The optimized atomic structure parameters were further analyzed, showing that most parameters underwent moderate adjustments from their initial HFR values, while only a few parameters exhibited relatively large corrections. The calculated results were further used to analyze the energy-level assignments and to predict experimentally unreported energy levels with different J values belonging to the same term. The calculated energy levels are in good overall agreement with the experimental data, with an average relative deviation of less than 0.6% compared with the values listed in the NIST Atomic Spectra Database. For some energy levels with uncertain assignments in the NIST database, the present calculations provide theoretical support. These results improve the available spectroscopic data of neutral Pr and provide useful references for energy-level classification and related theoretical studies.

     

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