Abstract
The NiK edge X-ray absorption near edge spectra (XANES) of the Ni(EtOCS2)2 complex were measured. The theoretical NiK edge XANES spectra were calculated by the total multiple scattering and finite difference methods; the potential was calculated with a muffin-tin approximation and without it. It is shown that inclusion of the non-muffin-tin effects is important for modeling the NiK XANES spectrum for the Ni(EtOCS2)2 complex; good agreement with experiment was achieved only in the calculations with the total potential (without the muffin-tin approximation for the shape of the potential).
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Original Russian Text Copyright © 2007 by A. V. Soldatov, A. N. Kravtsova, L. N. Mazalov, S. V. Trubina, N. A. Kryuchkova, and G. B. Sukharina
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Translated from Zhurnal Strukturnoi Khimii, Vol. 48, No. 6, pp. 1128–1132, November–December, 2007.
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Soldatov, A.V., Kravtsova, A.N., Mazalov, L.N. et al. Analysis of the fine structure of XANES spectra over NiK edge in Ni(EtOCS2)2 . J Struct Chem 48, 1061–1065 (2007). https://doi.org/10.1007/s10947-007-0171-0
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DOI: https://doi.org/10.1007/s10947-007-0171-0