K. Zahringer et al., ALL ABINITIO AUGER-SPECTRA OF HF AND LIF - ENERGIES, INTENSITIES AND VIBRATIONAL SHIFTS AND BROADENINGS, Chemical physics letters, 206(1-4), 1993, pp. 247-252
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.