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Electronic structure of heavy-element oxides and fluorides: XANES LIII spectroscopy and DFT calculations

✍ Scribed by S.P. Gabuda; S.G. Kozlova; V.A. Slepkov; S.B. Erenburg; N.V. Bausk

Book ID
103856313
Publisher
Elsevier Science
Year
2007
Tongue
English
Weight
151 KB
Volume
575
Category
Article
ISSN
0168-9002

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✦ Synopsis

XANES L III 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 L III absorption near edge for Tl 3+ , Pb 4+ and Bi 5+ ions is associated with transitions to the atomic 6s 1/2 , 6p 1/2 (relativistic allowed) and 6d-7s terms. The ''superfluous'' lines observed in XANES spectra of Tl + , Pb 2+ and Bi 3+ oxides and fluorides are associated with the mix of 6s 1/2 and 6p 3/2 states of heavy 6s 2 ions.

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