Ab initio calculations of normal and resonant x-ray emission spectra for the OCS molecule

The diagram and 4π resonant x-ray emission spectra are calculated for each atomic species in the OCS molecule. In particular, the emission spectra due to the presence of the 2σ(O K), 3σ(C K), 5σ and 1π(S L) core holes and a 4π resonant electron are calculated. The ΔSCF method is used in a relaxed orbital Hartree-Fock framework to determine the transition energies. Rates were calculated using a multi-centre model. The resonant profiles vary from the diagram analogues due to significant changes in the valence electron density distribution.