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The Resonant and Normal Auger Spectra of Ozone
Version 1
: Received: 21 February 2021 / Approved: 22 February 2021 / Online: 22 February 2021 (15:33:34 CET)
A peer-reviewed article of this Preprint also exists.
Taioli, S.; Simonucci, S. The Resonant and Normal Auger Spectra of Ozone. Symmetry 2021, 13, 516. Taioli, S.; Simonucci, S. The Resonant and Normal Auger Spectra of Ozone. Symmetry 2021, 13, 516.
Abstract
In this work we outline a general method for calculating Auger spectra in molecules, which accounts for the underlying symmetry of the system. This theory starts from Fano’s formulation of the interaction between discrete and continuum states and generalizes this formalism to deal with the simultaneous presence of several intermediate quasi-bound states and several non-interacting decay channels. Our theoretical description is specifically tailored to resonant autoionization and Auger processes, and includes explicitly the incoming wave boundary conditions for the continuum states and an accurate treatment of the Coulomb repulsion. This approach is implemented and applied to the calculation of the K−LL Auger and autoionization spectra of ozone, which is a C2v symmetric molecule, whose importance in our atmosphere to filter out radiation has been widely confirmed. We also show the effect that the molecular point group, and in particular the localization of the core-hole in the oxygen atoms related by symmetry operations, has on the electronic structure of the Auger states and on the spectral lineshape by comparing our results with experimental data.
Keywords
Fano’s interaction; Auger spectroscopy; Ozone; Electronic correlation; Hartree-Fock; Configuration Interaction; Continuum wavefunction; Projected potential method
Subject
Physical Sciences, Acoustics
Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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