Calibration of modern density functional theory methods for the prediction of 57Fe Mössbauer isomer shifts: meta-GGA and double-hybrid functionals

Michael Römelt; Shengfa Ye; Frank Neese

doi:10.1021/ic801535v

Calibration of modern density functional theory methods for the prediction of 57Fe Mössbauer isomer shifts: meta-GGA and double-hybrid functionals

Inorg Chem. 2009 Feb 2;48(3):784-5. doi: 10.1021/ic801535v.

Authors

Michael Römelt¹, Shengfa Ye, Frank Neese

Affiliation

¹ Lehrstuhl für Theoretische Chemie, Institut für Physikalische and Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany.

PMID: 19102678
DOI: 10.1021/ic801535v

Abstract

Five density functionals including GGA (generalized gradient approximation) (BP86), meta-GGA (TPSS), hybrid meta-GGA (TPSSh), hybrid (B3LYP), and double-hybrid functionals (B2PLYP) were calibrated for the prediction of 57Fe Mössbauer isomer shifts on a set of 20 iron-containing molecules. The influence of scalar relativistic effects and the basis set dependence of the predictions were investigated.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Calibration
Iron Isotopes
Isomerism
Magnetic Resonance Spectroscopy / methods*
Models, Chemical*

Substances

Iron Isotopes