Calibration of modern density functional theory methods for the prediction of 57Fe Mössbauer isomer shifts: meta-GGA and double-hybrid functionals.
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.
Römelt
Michael
M
Lehrstuhl für Theoretische Chemie, Institut für Physikalische and Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany.
Ye
Shengfa
S
Neese
Frank
F
D002138:Calibration; D007503:Iron Isotopes; D007536:Isomerism; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical
D007503:Iron Isotopes