| Abstract: | Disadvantages of the modeling of the nearest crystal environment by a traditionally charged cluster for an atom with essentially
covalent bonds are demonstrated by a comparison between the numerical and experimental XANES absorption spectra of molybdenum
in NiMoO4 and MoO3. A model of boundary conditions is proposed, which allows adequate calculation of the covalent character of bonds in terms
of the SCF-Xα-SW method. The oxygen environment of molybdenum in NiMoO4 is determined.
Institute of Solid State Chemistry and Processing of Minerals, Siberian Branch, Russian Academy of Sciences. Institute of
Catalysis, Siberian Branch, Russian Academy of Sciences. Translated fromZhurnal Strukturnoi Khimii, Vol. 36, No. 6, pp. 1004–1011, November–December, 1995.
Translated by I. Izvekova |
