The characteristic x-ray spectra of 3d transition metals are a constant source of advances in atomic physics, x-ray spectrometry, and quantum mechanics. Prior to this work, there was a discrepancy of 0.549 eV between theoretical and experimental results for the scandium Kα ₁ peak energy, representing a 55σ discrepancy using the experimental uncertainty. This work improves this to a 0.330 eV discrepancy with only a 4σ error between experiment and theory. Furthermore, we add considerable evidence that asymmetries in x-ray spectra are described by shake events. This work provides ab initio calculations for the diagram and shake-off satellite lines of Sc Kα and Kβ and makes significant improvement on the previous fitting between theory and experiment, from a χr2 of 7.35 and 20.85 to 1.60 and 1.45 for Kα and Kβ, respectively. Therefore, we make a strong claim that the asymmetries in scandium x-ray lines exist due to satellite lines with very little room for other hypothesised phenomena to exist, such as Kondo-like interactions and Doniac–Sunjic asymmetries. By fitting to the best experimental data for Sc Kα, β we obtain values for the width and intensity of the satellite lines which enable us to reconstruct the Kα, Kβ profiles.

中文翻译：

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特征辐射的理论计算：钪 K α 和 K β 中的多构型 Dirac–Hartree–Fock 计算

3的特征X射线谱d过渡金属是原子物理学、X 射线光谱学和量子力学进步的源泉。在这项工作之前，钪的理论和实验结果之间存在 0.549 eV 的差异Kα _1个峰值能量，代表55σ使用实验不确定性的差异。这项工作将其改进为 0.330 eV 的差异，只有 4σ实验与理论之间的误差。此外，我们添加了大量证据表明振动事件描述了 X 射线光谱中的不对称性。这项工作提供从头开始Sc图和抖动卫星线的计算Kα和β并对之前理论与实验的拟合进行了显着改进，从 χr2个 从 7.35 和 20.85 到 1.60 和 1.45Kα和β， 分别。因此，我们强烈主张，由于卫星线而存在钪 X 射线线的不对称性，而其他假设现象的存在空间很小，例如 Kondo 样相互作用和 Doniac-Sunjic 不对称性。通过拟合 Sc 的最佳实验数据Kα,β我们获得卫星线的宽度和强度值，这使我们能够重建Kα,β配置文件。