Electronic Structure of Heavy-Element Oxides and Fluorides: XANES LIII Spectroscopy and DFT Calculations Full article
Conference |
XVI International Synchrotron Radiation Conference 10-14 Jul 2006 , Novosibirsk |
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Journal |
Nuclear Instruments and Methods in Physics Research Section A
ISSN: 0168-9002 |
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Output data | Year: 2007, Volume: 575, Number: 1-2, Pages: 159-161 Pages count : 3 DOI: 10.1016/j.nima.2007.01.049 | ||||
Tags | DFT calculation, Electronic structure, Heavy-element compounds, LIII XANES, Second-order Jahn-Teller effect, Vibronic interaction | ||||
Authors |
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Affiliations |
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Funding (1)
1 | Russian Foundation for Basic Research | 05-03-32263 |
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.
Cite:
Gabuda S.P.
, Kozlova S.G.
, Slepkov V.A.
, Erenburg S.B.
, Bausk N.V.
Electronic Structure of Heavy-Element Oxides and Fluorides: XANES LIII Spectroscopy and DFT Calculations
Nuclear Instruments and Methods in Physics Research Section A. 2007. V.575. N1-2. P.159-161. DOI: 10.1016/j.nima.2007.01.049 WOS Scopus РИНЦ
Electronic Structure of Heavy-Element Oxides and Fluorides: XANES LIII Spectroscopy and DFT Calculations
Nuclear Instruments and Methods in Physics Research Section A. 2007. V.575. N1-2. P.159-161. DOI: 10.1016/j.nima.2007.01.049 WOS Scopus РИНЦ
Dates:
Published online: | Jan 13, 2007 |
Published print: | May 21, 2007 |
Identifiers:
Web of science | WOS:000247146600039 |
Scopus | 2-s2.0-34247583292 |
Elibrary | 13563872 |
Chemical Abstracts | 2007:495061 |
Chemical Abstracts (print) | 147:199224 |
OpenAlex | W1982888262 |