We investigated experimentally and theoretically x-ray properties of Mg, Al and Si to assess for new reliable x-ray useful quantities. We measured the KL0– diagram, and KL1– and KL2– satellite lines in Mg, Al, and Si, ionized by photon excitation, using a high-resolution anti-parallel double-crystal x-ray spectrometer. Their energy values, full width at half maxima (FWHM), and relative intensities are obtained by the multiple fitting methods and compared with those reported by other excitation processes. It was found that the relative intensity of Mg and Si KL1 and KL2 satellite lines to the KL0 diagram lines depend on the method used to produce the K hole. The evidence of a new transition between Kα3 and Kα4 in Mg, Al, and S KL1 satellite lines is suggested. These x-ray diagram and satellite lines were investigated theoretically and we found that Mg Kα1,2 diagram lines with hidden satellites are especially in very good agreement with the corresponding experimental ones. Moreover, we also determined the mass attenuation coefficients in a wide energy range covering the K-absorption edge, including a detailed evaluation of the associated uncertainties. From the absorption spectra of Mg and Al, the cross sections of the multi-electron transition processes were estimated and match the theoretical values. 

http://manuscript.elsevier.com/S0969806X22000901/pdf/S0969806X22000901.pdf

Structure of single KL0–, double KL1–, and triple KL2 − ionization in Mg, Al, and Si targets induced by photons, and their absorption spectra

We present relativistic ab initio calculations of fundamental parameters for atomic selenium, based on the Multiconfiguration Dirac-Fock method. In detail, fluorescence yields and subshell linewidths, both of K shell, as well as Kβ to Kα intensity ratio are provided, showing overall agreement with previous theoretical calculations and experimental values. Relative intensities were evaluated assuming the same ionization cross-section for the K-shell hole states, leading to a statistical distribution of these initial states. A method for estimating theoretical linewidths of X-ray lines, where the lines are composed by a multiplet of fine-structure levels that are spread in energy, is proposed. This method provides results that are closer to Kα1,2 experimental width values than the usual method, although slightly higher discrepancies occur for the Kβ1,3 lines. This indicates some inaccuracies in the calculation of Auger rates that have a higher contribution for partial linewidths of the subshells involved in the Kβ1,3 profile. Apart from this, the calculated value of Kβ to Kα intensity ratio, which is less sensitive to Auger rates issues, is in excellent agreement with recommended values.

/pdf/fundamental-parameters-related-to-selenium-ka-and-kb-26u2p35x8t.pdf

Fundamental Parameters Related to Selenium Kα and Kβ Emission X-ray Spectra

This work investigates the capability of the multiconfiguration Dirac-Hartree-Fock (MCDHF) method in predicting the Cu $K{\ensuremath{\alpha}}_{3,4}$ spectrum. Ab initio energy eigenvalues, relative intensities, and radiative widths are calculated for the Cu $2p$ and $2s$ satellite transitions. By fitting to the most accurate experimental Cu $K{\ensuremath{\alpha}}_{3,4}$ spectra available, we show that our $2p$ satellite energy eigenvalues agree with experiment to within 0.35 eV and that our $2p$ shake probability agrees with the $2p$ fitted intensity to within 0.05%. Our fits suggest a $I(2s)$:$I(2p)$ satellite intensity ratio (as a percentage of the total $K\ensuremath{\alpha}$ spectrum) of 0.03(1):0.76(1) Theoretical predictions of this ratio can be examined using shake probabilities. We calculate the probability of shake-off due to the sudden creation of a $1s$ hole in Cu, yielding an ab initio $I(2s)$:$I(2p)$ shake probability ratio of 0.194:0.742. Using MCDHF, the rates at which hole states, created through the shake processes, depopulate via Auger transitions are determined. These results explain the apparent discrepancy between experimental satellite intensities and shake probabilities, and characterize the Cu $K{\ensuremath{\alpha}}_{3,4}$ spectrum with a satellite intensity ratio of 0.04(1):0.76, consistent with the experiment. 

Cu 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>K</mml:mi><mml:msub><mml:mi>α</mml:mi><mml:mrow><mml:mn>3</mml:mn><mml:mo>,</mml:mo><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>
 satellite spectrum with 
ab initio
 Auger-rate calculations

First and second order Kα X-ray satellites of the elements Ge, As, Se and Br were investigated by photon excitation. A wavelength dispersive spectrometer with LiF 420 crystal was employed. The energies and relative intensities of these X-ray satellites were measured. Their energy shifts and relative intensities with respect to the Kα diagram line are compared with theoretical estimates. Their dependence on atomic number is also examined.

Kα X-ray satellite spectra of Ge, As, Se and Br by photoionization

To investigate the natural linewidths of the Cu Kα1,2 diagram lines, the spectra of these lines were measured in detail using an anti-parallel double crystal x-ray spectrometer. The values obtained... 

pdf/natural-linewidths-of-cu-ka12-spectra-obtained-with-an-1acs2s9lz7.pdf

Natural linewidths of Cu Kα1,2 spectra obtained with an antiparallel double-crystal x-ray spectrometer

The $K\ensuremath{\alpha}$ and $K\ensuremath{\beta}$ x-ray spectra of Se, Y, and Zr were studied experimentally and theoretically in order to obtain information on the $K{\ensuremath{\alpha}}_{1}$ line asymmetry and the spin doublet in $K{\ensuremath{\beta}}_{1,3}$ diagram lines. Using a high-resolution antiparallel double-crystal x-ray spectrometer, we obtained the line shapes, that is, asymmetry index and natural linewidths. We found that the corrected full width at half maximum of the $K{\ensuremath{\alpha}}_{1}$ and $K{\ensuremath{\alpha}}_{2}$ lines as a function of $Z$ is in good agreement with the data in the literature. Furthermore, satellite lines arising from shake-off appear in the low-energy side of the $K{\ensuremath{\alpha}}_{1}$ and $K{\ensuremath{\alpha}}_{2}$ lines in Se but, in Y and Zr, it was very difficult to identify the contribution of the shake process to the overall lines. The $K{\ensuremath{\beta}}_{1,3}$ natural linewidth of these elements was also corrected using the appropriate instrumental function for this type of x-ray spectrometer, and the spin doublet energies were obtained from the peak positions. The corrected full width at half maximum (FWHM) of the $K{\ensuremath{\beta}}_{1}$ x-ray lines increases linearly with $Z$, but this tendency was found to be, in general, not linear for $K{\ensuremath{\beta}}_{3}$ x-ray lines. This behavior may be due to the existence of satellite lines originated from shake processes. Simulated line profiles, obtained using the multiconfiguration Dirac-Fock formalism, accounting for radiative and radiationless transitions and shake-off processes, show a very good agreement with the high-resolution experimental spectra.

Structure of K α 1 , 2 - and K β 1 , 3 -emission x-ray spectra for Se, Y, and Zr

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Structure of K α 1 , 2 - and K β 1 , 3 -emission x-ray spectra for Se, Y, and Zr