Title of article :
Electronic structure of heavy-element oxides and fluorides: XANES LIII spectroscopy and DFT calculations
Author/Authors :
Gabuda، نويسنده , , S.P. and Kozlova، نويسنده , , S.G. and Slepkov، نويسنده , , V.A. and Erenburg، نويسنده , , S.B and Bausk، نويسنده , , N.V.، نويسنده ,
Abstract :
XANES LIII spectra of series Tl, Pb and Bi compounds are studied. The data of DFT–ZORA calculations are in satisfactory agreement with the results of XANES spectroscopy of heavy-element fluorides and oxides. The fine structure of LIII absorption near edge for Tl3+, Pb4+ and Bi5+ ions is associated with transitions to the atomic 6s1/2, 6p1/2 (relativistic allowed) and 6d–7s terms. The “superfluous” lines observed in XANES spectra of Tl+, Pb2+ and Bi3+ oxides and fluorides are associated with the mix of 6s1/2 and 6p3/2 states of heavy 6s2 ions.
Keywords :
Heavy-element compounds , LIII XANES , Vibronic interaction , Electronic structure , Second-order Jahn–Teller effect , DFT calculation
Journal title :
Astroparticle Physics
