Abstract
High-accuracy MCDHF Cu Kα and Cu Kβ diagram spectra and major satellites are presented. Spectral eigenvalues reach a theoretical expansion convergence of 0.03 eV or 0.00025%, with gauge and amplitude convergence to 0.7% for Cu Kα diagram spectra. Dominant theoretical spectral eigenvalues are shown to be within 0.032 eV of experimental data. Ab initio shake-off contributions are presented in terms of total probability from each subshell and as separated single and double shake probabilities. Discrepancies between theory and experiment in copper X-ray spectra arise from profile asymmetries, relativistic terms and shake spectra not yet accounted for. These results and this improved agreement provide key fundamental parameters for processes towards XFEL evolution and resolving key discrepancies between theory and experiment.
Published Version
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