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Theoretical calculation of characteristic radiation: multiconfiguration Dirac–Hartree–Fock calculations in scandium K α and K β
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, representi...
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Published in: | Journal of physics. B, Atomic, molecular, and optical physics Atomic, molecular, and optical physics, 2022-04, Vol.55 (7), p.75002 |
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Main Authors: | , , , , |
Format: | Article |
Language: | English |
Subjects: | |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
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Summary: | 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
χ
r
2
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. |
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ISSN: | 0953-4075 1361-6455 |
DOI: | 10.1088/1361-6455/ac61ed |