High-accuracy reconstruction of titanium x-ray emission spectra, including relative intensities, asymmetry and satellites, and ab initio determination of shake magnitudes for transition metals

• Published in: Journal of physics. B, Atomic, molecular, and optical physics Atomic, molecular, and optical physics, 2013-01, Vol.46 (1), p.15002-1-7
• Main Authors: Chantler, C T, Lowe, J A, Grant, I P
• Format: Article
• Language: English
• Subjects: Ab initio calculations; Asymmetry; Atomic and molecular physics; Atomic properties and interactions with photons; Atomic spectra; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); Dirac-Hartree-Fock; Electronic structure of atoms, molecules and their ions: theory; Exact sciences and technology; multiconfiguration; photoemission; Physics; Reconstruction; Reproduction; satellite; Spectators; Spectra; Titanium; Transition metals; x-ray; X-ray spectra; X-rays
• ISSN: 0953-4075; 1361-6455
• DOI: 10.1088/0953-4075/46/1/015002

High resolution x-ray spectroscopy has revealed a complex structure in the spectrum of core-ionized elements. To date, theoretical reproductions must be fitted to experimental results using fitting parameters to account for transition widths, energy corrections, spectator intensities and spectator broadening-up to 12 or more parameters depending on complexity. We provide here the first accurate reconstruction of the Kα spectra in titanium using only instrumental broadening widths as free parameters. We also determine structural systematics in observed shake processes in transition metals for the first time.