Journal article

Characterization of the copper K beta x-ray emission profile: an ab initio multi-configuration Dirac-Hartree-Fock approach with Bayesian constraints

TLH Pham, TVB Nguyen, JA Lowe, IP Grant, CT Chantler

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS | IOP PUBLISHING LTD | Published : 2016

Abstract

We investigate the Kβ characteristic radiation and the complex asymmetric structure of photoemission lines of copper, which provides a benchmark for theoretical and experimental studies of x-ray calibration series in transition metals. Ab initio multi-configuration Dirac-Hartree-Fock (MCDHF) calculations have been performed to study the complex open-shell many-electron problem in copper. The biorthogonalization technique permits determination of transition intensities and Einstein A coefficients. The results from our MCDHF calculations demonstrate excellent convergence in transition energies and intensities, as well as gauge invariance to 0.6%. Shake processes caused by single and double spe..

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