Comment on "Calibration of ⁵⁷Fe Mössbauer constants by first principles" Phys. Chem. Chem. Phys., 2016, 18, 10201–10206
The proportionality constant, α, between the observed isomer shifts and the calculated electron probability density at the iron nucleus has been reevaluated in terms of the correct experimental isomer shifts relative to α-iron and their corresponding accuracy, which should be considered in the linear regression fit yielding α. The iron-57 excited state nuclear quadrupole moment, Q, is not a "relative" value and its widely accepted experimental value is 0.16(1) × 10-28 m2 as also confirmed by nuclear model calculations.
F. Grandjean and G. J. Long, "Comment on "Calibration of ⁵⁷Fe Mössbauer constants by first principles" Phys. Chem. Chem. Phys., 2016, 18, 10201–10206," Physical Chemistry Chemical Physics, vol. 18, no. 37, pp. 26306-26309, Royal Society of Chemistry, May 2016.
The definitive version is available at https://doi.org/10.1039/c6cp02950g
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01 May 2016