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Issue 11, 2010
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Calibration of 57Fe isomer shift from ab initio calculations: can theory and experiment reach an agreement?

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Abstract

Using linear response approach to the Mössbauer isomer shift, the calibration constant α(57Fe) 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 57Fe isomer shift is demonstrated on the basis of the Hartree–Fock, coupled cluster with singles and doubles and of the double hybrid density functional calculations. A reliable value of the calibration constant (α(57Fe) = −0.306 ± 0.009 mm s−1) was obtained with the use of the B2-PLYP double hybrid density functional. This value is in good agreement with the experimentally estimated constant of −0.31 ± 0.04 a30 mm s−1 and can be recommended for theoretical modeling of 57Fe isomer shifts.

Graphical abstract: Calibration of 57Fe isomer shift from ab initio calculations: can theory and experiment reach an agreement?

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Article information


Submitted
08 Sep 2009
Accepted
06 Jan 2010
First published
01 Feb 2010

Phys. Chem. Chem. Phys., 2010,12, 2758-2762
Article type
Paper

Calibration of 57Fe isomer shift from ab initio calculations: can theory and experiment reach an agreement?

R. Kurian and M. Filatov, Phys. Chem. Chem. Phys., 2010, 12, 2758
DOI: 10.1039/B918655G

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