EGAS41 - Swansea University

41 st EGAS CP 180 Gdańsk 2009
K-X-ray spectra structures for various valence electronic
configurations of 3d and 4d transition metals
K. Kozio̷l ∗ , M. Polasik, K. S̷labkowska, J. Starosta
Faculty of Chemistry, Nicolaus Copernicus University, 87-100 Toruń, Poland
∗ Corresponding author: k.koziol@doktorant.umk.pl
We caried out (using extensive multiconfiguration Dirac-Fock (MCDF) calculations with
the inclusion of the transverse (Breit) interaction and QED corrections [1]) investigation of
changes influence in the valence electronic configuration (types (N −1)d q−r Ns r (r=2,1,0)
and other types created by ionization of valence shell) on parameters and structure of
Kα 1,2 , Kβ 1,3 and Kβ 2 X-ray spectra for various 3d and 4d transition metals. In the present
work, the structures of the K-X-ray spectra for various valence electronic configurations
have been presented and analyzed with regards to their parameters like shapes, Kβ/Kα
intensity ratios and energy shifts.
Figure 1: Vanadium Kβ 1,3 x-ray line shapes for variuos valence configurations.
It has been found that the changes of line positions of the Kα 1,2 , Kβ 1,3 and Kβ 2
X-ray lines for different valence configurations are small but discernible and it is possible
to detect this effect experimentally. Also the Kβ/Kα intensity ratios and line shapes (see
Fig. 1) have been changed for various valence electronic configuration. The observation
of the K-X-ray spectra shapes and other parameters seems to be very good method to
investigate electronic valence structure, especially for the study of the changes in the
valence configuration caused by the chemical environment [2, 3].
Acknowledgment
This work was supported by the Polish State Committee for Scientific Research under Grant
No. N N202 1465 33.
References
[1] M. Polasik, Phys. Rev. A 52, 227 (1995)
[2] T.A. Tyson et al., Phys. Rev. B 60, 4665 (1999)
[3] J. Kawai, M. Otha, T. Konishi, Analytical Sciences 21, 865 (2005)
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