Influence of changes in the valence electronic configuration on the structure of L-X-ray spectra of molybdenum

Abstract

Extensive multiconfiguration Dirac-Fock (MCDF) calculations with the inclusion of the transverse (Breit) interaction and QED corrections have been carried out on molybdenum to explain the dependence of the structure of Lα 1,2 and Lβ 1 lines on the changes in configurations of the valence electrons belonging to two different configuration types: three open-shell 4d6-r5sr (r2,1,0) configurations and one closed-shell 4d43/2 5s2 configuration. It has been found that the MCDF predictions for open-shell valence configurations (4d4 5s2, 4d5 5s1, 4d6 5s0) much better reproduce observed structure of Lα 1,2 lines in X-ray spectra of molybdenum than closed-shell 4d 43/2 5s2 valence configuration. The influence of changes in the valence electronic configuration on the structure of L-X-ray spectra of molybdenum is noticeable. Moreover, the observation of the shapes of L-X-ray spectra seems to be very good method to investigate the changes of the valence electronic configuration caused by the chemical environment. © 2009 IOP Publishing Ltd.