Theoretical calculation of characteristic radiation: multiconfiguration Dirac–Hartree–Fock calculations in scandium Kα and Kβ

Abstract

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 Kα1 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 improvemen..