title: Comment on "Calibration of57Fe Mössbauer constants by first principles" Phys. Chem. Chem. Phys., 2016, 18, 10201-10206.
abstract: 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) × 10-28m2as also confirmed by nuclear model calculations.
authors.affiliation: Department of Chemistry, Missouri University of Science and Technology, University of Missouri, Rolla, MO 65409-0010, USA. glong@mst.edu.
authors.forename: Fernande
authors.initials: F
authors.lastname: Grandjean
authors.affiliation: Department of Chemistry, Missouri University of Science and Technology, University of Missouri, Rolla, MO 65409-0010, USA. glong@mst.edu.
authors.forename: Gary J
authors.initials: GJ
authors.lastname: Long