Comment on “Calibration of 57Fe Mössbauer constants by first principles” Phys. Chem. Chem. Phys., 2016, 18, 10201

Comment on “Calibration of 57Fe Mössbauer constants by first principles” Phys. Chem. Chem. Phys., 2016, 18, 10201–10206

Published:2016 Issue:37 Volume:18 Page:26306-26309
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Grandjean Fernande¹²³⁴⁵,Long Gary J.¹²³⁴⁵

Affiliation:

1. Department of Chemistry

2. Missouri University of Science and Technology

3. University of Missouri

4. Rolla

5. USA

Abstract

The proportionality constant between the iron-57 Mössbauer isomer shift and the electron probablility density at the nucleus is reevaluated from the correct experimental isomer shifts.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP02950G

Reference36 articles.

1. Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory

2. Performance of Nonrelativistic and Quasi-Relativistic Hybrid DFT for the Prediction of Electric and Magnetic Hyperfine Parameters in 57Fe Mössbauer Spectra

3. Calibration of Modern Density Functional Theory Methods for the Prediction of 57Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals

4. F. Neese and T.Petrenko, in Mössbauer Spectroscopy and Transition Metal Chemistry, Fundamentals and Applications, ed. P. Gütlich, E. Bill and A. X. Trautwein, Springer, Heidelberg, Germany, 2011, pp. 137–199

5. An Experimental and Density Functional Theoretical Investigation of Iron-57 Mössbauer Quadrupole Splittings in Organometallic and Heme-Model Compounds: Applications to Carbonmonoxy-Heme Protein Structure

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