Cu 𝐾⁢𝛼3,4 satellite spectrum with ab initio Auger-rate calculations

Abstract

This work investigates the capability of the multiconfiguration Dirac-Hartree-Fock (MCDHF) method in predicting the Cu 𝐾⁢𝛼3,4 spectrum. Ab initio energy eigenvalues, relative intensities, and radiative widths are calculated for the Cu 2⁢𝑝 and 2⁢𝑠 satellite transitions. By fitting to the most accurate experimental Cu 𝐾⁢𝛼3,4 spectra available, we show that our 2⁢𝑝 satellite energy eigenvalues agree with experiment to within 0.35 eV and that our 2⁢𝑝 shake probability agrees with the 2⁢𝑝 fitted intensity to within 0.05%. Our fits suggest a 𝐼⁡(2⁢𝑠):𝐼⁡(2⁢𝑝) satellite intensity ratio (as a percentage of the total 𝐾⁢𝛼 spectrum) of 0.03(1):0.76(1) Theoretical predictions of this ratio ..