On Predicting Mossbauer Parameters of Iron-Containing Molecules with Density-Functional Theory.

ABSTRACT: The performance of six frequently used density functional theory (DFT) methods (RPBE, OLYP, TPSS, B3LYP, B3LYP*, and TPSSh) in the prediction of Mössbauer isomer shifts(δ) and quadrupole splittings (ΔE_Q) is studied for an extended and diverse set of Fe complexes. In addition to the influence of the applied density functional and the type of the basis set, the effect of the environment of the molecule, approximated with the conducting-like screening solvation model (COSMO) on the computed Mössbauer parameters, is also investigated. For the isomer shifts the COSMO-B3LYP method is found to provide accurate δ values for all 66 investigated complexes, with a mean absolute error (MAE) of 0.05 mm s^-1 and a maximum deviation of 0.12 mm s^-1. Obt

SUBMITTER: Papai M 

PROVIDER: S-EPMC4358633 | biostudies-literature | 2013 Nov

REPOSITORIES: biostudies-literature