Publikace ÚTF

Relativistic decay widths of autoionization processes: The relativistic FanoADCStieltjes method

Fasshauer, E., Kolorenč, P., Pernpointner, M.

Electronic decay processes of ionized systems are, for example, the Auger decay or the Interatomic/
Intermolecular Coulombic Decay. In both processes, an energetically low lying vacancy is filled
by an electron of an energetically higher lying orbital and a secondary electron is instantaneously
emitted to the continuum. Whether or not such a process occurs depends both on the energetic accessibility
and the corresponding lifetime compared to the lifetime of competing decay mechanisms.
We present a realization of the non-relativistically established FanoADC-Stieltjes method for the
description of autoionization decay widths including relativistic effects. This procedure, being based
on the Algebraic Diagrammatic Construction (ADC), was adapted to the relativistic framework and
implemented into the relativistic quantum chemistry program package Dirac. It is, in contrast to
other existing relativistic atomic codes, not limited to the description of autoionization lifetimes in
spherically symmetric systems, but is instead also applicable to molecules and clusters. We employ
this method to the Auger processes following the Kr3d−1, Xe4d−1, and Rn5d−1 ionization. Based on
the results, we show a pronounced influence of mainly scalar-relativistic effects on the decay widths
of autoionization processes. C 2015 AIP Publishing LLC.
journal:Journal of Chemical Physics
jchemphys.142.144106.pdf (936.58 kB)

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