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• W4220968597 abstract "Abstract The characteristic x-ray spectra of 3 d 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 55 σ discrepancy using the experimental uncertainty. This work improves this to a 0.330 eV discrepancy with only a 4 σ 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 <?CDATA ${chi }_{r}^{2}$?> <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline overflow=scroll> <mml:msubsup> <mml:mrow> <mml:mi>χ</mml:mi> </mml:mrow> <mml:mrow> <mml:mi>r</mml:mi> </mml:mrow> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msubsup> </mml:math> 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." @default.
• W4220968597 created "2022-04-03" @default.
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• W4220968597 date "2022-04-06" @default.
• W4220968597 modified "2023-10-14" @default.
• W4220968597 title "Theoretical calculation of characteristic radiation: multiconfiguration Dirac–Hartree–Fock calculations in scandium K α and K β" @default.
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• W4220968597 doi "https://doi.org/10.1088/1361-6455/ac61ed" @default.
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