Wavelengths of 2l→3l' Transitions in L-Shell Ions of Iron and Nickel: A Combined Configuration Interaction and Many-Body Perturbation Theory Approach
Wavelengths of 2l→3l' Transitions in L-Shell Ions of Iron and Nickel: A Combined Configuration Interaction and Many-Body Perturbation Theory Approach
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DOI：
10.1086/425915
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发表时间：
2005
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影响因子：
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通讯作者：
M. Gu
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文献类型：
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作者：
M. Gu
采用组合组态相互作用和多体微扰理论方法，计算了铁和镍离子1 s22 lq和1 s22 lq-13 l ′（1 ≤ q ≤ 8）配合物的能级. 1 s22 lq能级的计算结果与实验结果的比较表明，对这些能级的计算精度在0.15eV以内。1 s22 lq-13 l ′能量的精确度可能稍差，在~0.5 eV。将铁离子2→3跃迁的理论波长与已发表的实验测量值进行了比较，发现误差大多在±10 mAh以内。对于镍离子的波长，预期具有类似的准确度。这样的准确性是一个显着的改进，可获得的标准配置相互作用的方法。给出了铁和镍的所有L壳层离子的2l → 3l′跃迁波长的完整列表。
Using a combined configuration interaction and many-body perturbation theory approach, we calculate the level energies of 1s22lq and 1s22lq-13l′ (1 ≤ q ≤ 8) complexes in iron and nickel ions. Comparison of 1s22lq energies with experimental results shows that the calculation is accurate to within ~0.15 eV for these levels. The accuracy of 1s22lq-13l′ energies can be slightly worse, at ~0.5 eV. The theoretical wavelengths of 2→3 transitions of iron ions are compared with the published experimental measurements, and discrepancies are found to be mostly within ±10 mÅ. Similar accuracy is expected for wavelengths of nickel ions. Such accuracy is a significant improvement over that obtainable with standard configuration interaction methods. A complete table of 2l → 3l′ transition wavelengths of all L-shell ions of iron and nickel is presented.