Uncertainty budget for determinations of mean isomer shift from Mössbauer spectra
نویسندگان
چکیده
منابع مشابه
Theoretical 57Fe Mössbauer spectroscopy: isomer shifts of [Fe]-hydrogenase intermediates.
Mössbauer spectroscopy is an indispensable spectroscopic technique and analytical tool in iron coordination chemistry. The linear correlation between the electron density at the nucleus ("contact density") and experimental isomer shifts has been used to link calculated contact densities to experimental isomer shifts. Here we have investigated relativistic methods of systematically increasing so...
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With the help of a recently suggested computational scheme [J. Chem. Phys. 2007, 127, 084101], Mössbauer isomer shifts are calculated within the context of density functional theory, for a series of iron containing compounds. The influence of the choice of a density functional and of the truncation of a basis set on the results of calculations is analyzed. It has been observed that the hybrid d...
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ژورنال
عنوان ژورنال: Hyperfine Interactions
سال: 2016
ISSN: 0304-3843,1572-9540
DOI: 10.1007/s10751-016-1253-1