Towards an ab initio theory for metal L-edge soft X-ray spectroscopy of molecular aggregates.
The Frenkel exciton model was adapted to describe X-ray absorption and resonant inelastic scattering spectra of polynuclear transition metal complexes by means of the restricted active space self-consistent field method. The proposed approach allows to substantially decrease the requirements on computational resources if compared to a full supermolecular quantum chemical treatment. This holds true, in particular, in cases where the dipole approximation to the electronic transition charge density can be applied. The computational protocol was applied to the calculation of X-ray spectra of the hemin complex, which forms dimers in aqueous solution. The aggregation effects were found to be comparable to the spectral alterations due to the replacement of the axial ligand by solvent molecules.
Institut für Physik, Universität Rostock , Albert-Einstein-Str. 23-24, 18059 Rostock, Germany.
Marie
M
Preuße
Institut für Physik, Universität Rostock , Albert-Einstein-Str. 23-24, 18059 Rostock, Germany.
Sergey I
SI
Bokarev
Chemistry Department, Faculty of Science, King Abdulaziz University , 21589 Jeddah, Saudi Arabia.
Saadullah G
SG
Aziz
Institut für Physik, Universität Rostock , Albert-Einstein-Str. 23-24, 18059 Rostock, Germany.
Oliver
O
Kühn
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