Scandium Kα and Kβ x-ray spectra with ab initio satellite intensities and energy eigenvalues
Loading...
Citations
Altmetric:
Altmetric::
Download
Associated Records
Authors
File Licence
Editors
Date
2024-02-15
Source Title
Physical Review A: Atomic, Molecular and Optical Physics
Journal Title
Journal ISSN
Volume Title
Publisher
American Physical Society
Melbourne Authors
Affiliation
School of Physics
Document Type
Journal Article
Subject Code
Citation
Dean, J. W., Melia, H. A., Nguyen, T. V. B. & Chantler, C. T. (2024). Scandium Kα and Kβ x-ray spectra with ab initio satellite intensities and energy eigenvalues. Physical Review A, 109 (2), https://doi.org/10.1103/PhysRevA.109.022809.
Access Status
Open Access
Access URL
Open Access URL
Open Access at PMC
Linked Resource URL
NHMRC Grant Code
ARC Grant Code
Description
Abstract
Characteristic x-ray spectra offer insight into the structure and composition of atoms and molecules at a fundamental level where discrepancies in asymmetry, peak energy, and shape between theory and experiment motivate investigations. This work calculates highly convergent electron wavefunctions using the multiconfiguration Dirac-Hartree-Fock method and reveals the capability of recreating x-ray spectra from first principles, with eigenvalue convergence of order 0.1 eV and amplitude convergence of order 1-4%. The canonical Kα and Kβ transitions, [1s]→[2p] and [1s]→[2p], respectively, where square brackets denote hole states, are not sufficient to recreate major features present in the data. Shake-off satellites, where the transitions take place in the presence of a secondary nl hole, are necessary to account for observed asymmetries. The probabilities for these shake-off events are determined and used to obtain ab initio satellite intensities. The Auger effect is considered for these satellite intensities through an Auger suppression factor. This work presents the full energy eigenvalue spectrum for several scandium transitions: [1s2] hypersatellites (Kαh and Kβh), the n=2 Kα3,4 and Kβ equivalent satellites, and double shake-off satellites. Calculations are compared with deconvolved experimental data using several fitting models which yield compelling goodness of fit χr2=1.14 for Kα and χr2=1.72 for Kβ. The selected best model is chosen through the statistical F-test and this model is fitted with raw (not deconvolved) experimental data with χr2=0.92 (Kα) and χr2=1.31 (Kβ).