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An experimental and theoretical study of core-valence double ionization of acetaldehyde (ethanal)

Journal article
Authors Sergey Zagorodskikh
Matti Vapa
Olav Vahtras
Vitali Zhaunerchyk
M. Mucke
John H. D. Eland
Richard J. Squibb
Per LInusson
Kari Jänkälä
Hans Ågren
Raimund Feifel
Published in Physical Chemistry Chemical Physics - PCCP
Volume 18
Issue 4
Pages 2535-2547
ISSN 1463-9076
Publication year 2016
Published at Department of Physics (GU)
Pages 2535-2547
Language en
Links dx.doi.org/10.1039/c5cp05758b
https://gup.ub.gu.se/file/179343
Subject categories Physical Sciences, Atom and Molecular Physics and Optics

Abstract

Core-valence double ionisation spectra of acetaldehyde (ethanal) are presented at photon energies above the carbon and oxygen 1s ionisation edges, measured by a versatile multi-electron coincidence spectroscopy technique. We use this molecule as a testbed for analyzing core-valence spectra by means of quantum chemical calculations of transition energies. These theoretical approaches range from two simple models, one based on orbital energies corrected by core valence interaction and one based on the equivalent core approximation, to a systematic series of quantum chemical electronic structure methods of increasing sophistication. The two simple models are found to provide a fast orbital interpretation of the spectra, in particular in the low energy parts, while the coverage of the full spectrum is best fulfilled by correlated models. CASPT2 is the most sophisticated model applied, but considering precision as well as computational costs, the single and double excitation configuration interaction model seems to provide the best option to analyze core-valence double hole spectra.

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