2016/03/23 by Marie Preuße, Sergey I. Bokarev, Preuße, Marie +5
Energy · Medicine · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Iron oxide chemistry and applications #Metal complexes synthesis and properties #X-ray Spectroscopy and Fluorescence Analysis
paper · pdf · doi:10.48550/arxiv.1603.07161
openalex publication_date 2016/03/23 · openalex created_date 2022/08/15 · openalex updated_date 2026/08/01
The Frenkel exciton model was adapted to describe X-ray absorption and\nresonant inelastic scattering spectra of polynuclear transition metal complexes\nby means of restricted active space self-consistent field method. The proposed\napproach allows to substantially decrease the requirements to computational\nresources if compared to a full supermolecular quantum chemical treatment. This\nholds true in particular in cases where the dipole approximation to the\nelectronic transition charge density can be applied. The computational protocol\nwas applied to the calculation of X-ray spectra of the hemin complex, which\nforms dimers in aqueous solution. The aggregation effects were found to be\ncomparable to the spectral alterations due to the replacement of the axial\nligand by solvent molecules.\n