An ab initio treatment of the X-ray emission spectra of the HCl molecule

Ab initio calculations for the energy and absolute transition rates of X-ray transition processes associated with the hydrogen chloride molecule have been undertaken at the relaxed Hartree-Fock level. Data for K-, L1- and L2 3-shell X-ray emission spectra are presented. Comparison with atomic calculations is used to show that the molecular effect is manifested most clearly in transitions involving the 5 sigma bonding molecular orbital. The spectra are, however, dominated by intra-atomic effects. Participator and spectator satellite transitions associated with an initial K-shell hole and a 3 pi excited valence electron are also considered. The energy and transition rate results for spectator satellites associated with the (1 sigma )3 pi resonant excited neutral state are close to those determined for the normal Kalpha and Kbeta processes. The 3 pi participator satellite is predicted to be at higher photon energy with 10% of the main Kbeta spectator line intensity.