Abstract:
We report the Auger and Coster-Kronig transition energies (related to double ionization potentials) of noble gas elements obtained using
the Fock-space multireference coupled cluster (FSMRCC) method with relativistic spinors. The resulting Auger and Coster-Kronig lines are
found to be in agreement with the experimental data and with other reference theoretical estimates. To the best of our knowledge, no prior
report of relativistic calculations is available for Auger transition energies at the FSMRCC level of theory. The ionization potentials resulted
from this method with no extra cost are also found to be in agreement with experiment, particularly the outer-valence ones. Interestingly, the
FSMRCC and the multiconfiguration Dirac-Fock calculations exhibit an inversion in the 3P energy levels of the xenon atom for N4,5–O23O23
Auger transitions, where the 3Pj state energies appear in the order J = 1, 0, 2, a feature which can be verified experimentally
