ALL ABINITIO AUGER-SPECTRA OF HF AND LIF - ENERGIES, INTENSITIES AND VIBRATIONAL SHIFTS AND BROADENINGS

All ab initio Auger spectra of HF and LiF molecules are presented; no fitting procedures are involved. The energy positions of the Auger ban ds are calculated in two steps. First, the vertical ab initio energies were calculated by a Green function method. Second, the shift of the energy position due to the vibrational motions in the core-ionized int ermediate state and in the final dicationic states were taken into acc ount. The molecular continuum wave of the Auger electron was computed in order to evaluate the ab initio Auger rate of each main line. The w idths of the bands are determined from their vibrational motions and t he finite lifetime of the core-ionized state. The generated spectra ar e in good agreement with the experimental data.