Abstract
Core-level metal 2p X-ray photoemission spectra are calculated by a configuration-interaction cluster model for divalent and trivalent transition-metal (TM) compounds, with TM cations ranging from Mn to Cu octahedrally coordinated by six ligand anions, for a wide range of model parameter values for Δ (charge-transfer energy), U (d-d coulombic repulsion energy) and T (ligand p-metal d hybridization strength). Predictions for the positions and intensities of the satellite structures as these parameters are varied are plotted to form a practical look-up table for the various cluster model solutions found from experimentally determined spectra. In addition, the net d-electron occupation numbers for the ground states described by the model parameters are also calculated.
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