Calibration of 57Fe isomer shift from ab initio calculations: can theory and experiment reach an agreement?
نویسندگان
چکیده
منابع مشابه
Calibration of 57Fe isomer shift from ab initio calculations: can theory and experiment reach an agreement?
Using linear response approach to the Mössbauer isomer shift, the calibration constant alpha((57)Fe) was obtained from high level ab initio calculations carried out for a representative set of iron compounds. The importance of the effects of relativity and electron correlation for an accurate description of the (57)Fe isomer shift is demonstrated on the basis of the Hartree-Fock, coupled cluste...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2010
ISSN: 1463-9076,1463-9084
DOI: 10.1039/b918655g