X(ALPHA)-SW CALCULATION OF THE XANES SPECTRA OF MOLYBDENUM IN NIMOO4 AND MOO3 CRYSTALS

Authors
CHERNOV SV RUZANKIN SF YAKOVLEV AL
Citation
Sv. Chernov et al., X(ALPHA)-SW CALCULATION OF THE XANES SPECTRA OF MOLYBDENUM IN NIMOO4 AND MOO3 CRYSTALS, Journal of structural chemistry, 36(6), 1995, pp. 918-924
Citations number
15
Categorie Soggetti
Chemistry Inorganic & Nuclear","Chemistry Physical
Journal title
Journal of structural chemistry → ACNP
ISSN journal
00224766
Volume
36
Issue
6
Year of publication
1995
Pages
918 - 924
Database
ISI
SICI code
0022-4766(1995)36:6<918:XCOTXS>2.0.ZU;2-V
Abstract
Disadvantages of the modeling of the nearest crystal environment by a traditionally charged cluster for an atom with essentially covalent bo nds are demonstrated by a comparison between the numerical and experim ental XANES absorption spectra of molybdenum in NiMoO4 and MoO3. A mod el of boundary conditions is proposed which allows adequate calculatio n of the covalent character of bonds in terms of the SCF-X(a)-SW metho d The oxygen environment of molybdenum in NiMoO4 is determined.