Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

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.


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.


Fano’s interaction; Auger spectroscopy; Ozone; Electronic correlation; Hartree-Fock; Configuration Interaction; Continuum wavefunction; Projected potential method


Physical Sciences, Acoustics

Comments (0)

We encourage comments and feedback from a broad range of readers. See criteria for comments and our Diversity statement.

Leave a public comment
Send a private comment to the author(s)
* All users must log in before leaving a comment
Views 0
Downloads 0
Comments 0
Metrics 0

Notify me about updates to this article or when a peer-reviewed version is published.
We use cookies on our website to ensure you get the best experience.
Read more about our cookies here.