Structure of high-resolution Kβ1,3 x-ray emission spectra for the elements from Ca to Ge

Abstract

The Kβ x-ray spectra of the elements from Ca to Ge have been systematically investigated using a highresolution antiparallel double-crystal x-ray spectrometer. Each Kβ 1,3 natural linewidth has been corrected using the instrumental function of this type of x-ray spectrometer, and the spin doublet energies have been obtained from the peak position values in Kβ 1,3 x-ray spectra. For all studied elements the corrected Kβ 1 x-ray lines FWHM increase linearly as a function of Z. However, for Kβ 3 x-ray lines this dependence is generally not linear in the case of 3d elements but increases from Sc to Co elements. It has been found that the contributions of satellite lines are considered to be [KM] shake processes. Our theoretically predicted synthetic spectra of Ca, Mn, Cu, and Zn are in very good agreement with our high-resolution measurements, except in the case of Mn, due to the open-shell valence configuration effect (more than 7000 transitions for diagram lines and more than 100 000 transitions for satellite lines) and the influence of the complicated structure of the metallic Mn.

Valence‐to‐core X‐ray emission spectroscopy of Ti, TiO, and TiO2 by means of a double full‐cylinder crystal von Hamos spectrometer

“…In the used configuration, a full width at half maximum of the Kβ 1,3 line of 3.9 eV in first diffraction order for the metallic titanium sample was measured. Considering the reported lifetime broadening for Ti Kβ 1,3 of 1.2 eV, the instrumental resolution is estimated to be about E /Δ E ≈ 2,700. A schematic of the experimental setup is given in Figure .…”

Diagram, valence‐to‐core, and hypersatellite Kβ X‐ray transitions in metallic chromium

“…As pointed out before, the chemical environment of the target atoms in the experimental sample cannot be neglected, specially for atoms whose electronic structures are as complex as Cr, with a 3 d half‐filled shell. The molecular bonds of the bulk sample can significantly change the line shape due to changes made to selection rules for radiative transitions, as well as the change in orbital energies, which alone can enable new Auger channels which might be closed in isolated atoms . The calculated spin‐orbit splitting appears to be narrower than in the experimental spectrum, as can be seen by the high energy tail, which is missing in the theoretical simulation.…”

Phosphorus Kβ X-ray emission spectroscopy detects non-covalent interactions of phosphate biomolecules in situ

“…70 Spectra were calculated from DFT transitions using a Voigt function with a Lorentzian Γ = 0.47 eV and a Gaussian FWHM = 1.55 eV (σ = 0.66 eV). While the experimental broadening of the spectrometer was estimated to be significantly smaller (FWHM = 0.61 eV; σ = 0.26 eV), this value of σ was chosen to approximate the spectral contributions of any multielectron transitions (such as shake or radiative Auger transitions [71][72][73][74] ), site heterogeneity and other effects not accounted for in the DFT calculations. See Section 1 of the Supporting Information for further discussion.…”