Physical Chemistry Seminar

Theoretical Characterization of Electronic States of Iron Complexes

Dr. Mátyás Pápai
Wigner Research Centre for Physics
Hungarian Academy of Sciences

Abstract
In the majority of my talk, I will be presenting my PhD work. This includes the density functional theory (DFT) and multiconfigurational second-order perturbation theory (CASPT2) investigation of the low-spin (LS) -high spin (HS) transition in Fe(II) complexes [1] as well as the accurate prediction of 57Fe Mössbauer parameters by DFT [2]. Additionally, I report on the DFT calculation and interpretation of optical and valence-to-core X-ray emission spectra of transition metal complexes.

References:
[1] Pápai, M.; Vankó, G.; de Graaf, C.; Rozgonyi, T. J. Chem. Theory Comput. 2013, 9, 509-519.
[2] Pápai, M.; Vankó, G. J. Chem. Theory Comput. 2013, 9, 5004-5020.