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Experimental and theoretical study of core-valence double photoionization of OCS
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0002-9123-8174
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0002-1763-9383
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2010 (English)In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 82, no 4, 043436- p.Article in journal (Refereed) Published
Abstract [en]

O 1s, C 1s, and S 2p core-valence double ionization electron spectra of the OCS molecule have been obtained experimentally by a time-of-flight photoelectron-photoelectron coincidence spectroscopy technique. In order to analyze and assign the spectral features observed, we present a protocol for computing core-valence ionization energies of such systems. The protocol is based on a restricted active space multiconfigurational self-consistent field (MCSCF) methodology with a freeze-relax procedure to guarantee a correct core-valence state root index without variational collapse. Corrections for extended dynamical correlation and core-core correlation, respectively, are made by multiconfigurational perturbation theory and by uncontracted basis set Moller-Plesset theory. Envisioning applications to larger molecules, a spin-restricted open-shell density functional method is also applied for the lowest core-valence energies. Furthermore, cross sections through a scheme for computing multiatom Auger transitions generating core-valence holes are presented. We find that the procedure outlined is capable of deriving the energy onset of core-valence ionization within a fraction of an eV and that assignments can be made of the most salient spectral features.

Place, publisher, year, edition, pages
2010. Vol. 82, no 4, 043436- p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-26222DOI: 10.1103/PhysRevA.82.043436ISI: 000283536100011Scopus ID: 2-s2.0-78650939344OAI: oai:DiVA.org:kth-26222DiVA: diva2:399423
Funder
EU, European Research Council, R II 3-CT-2004-506008Swedish Research CouncilKnut and Alice Wallenberg FoundationSwedish e‐Science Research Center
Note
QC 20110222Available from: 2011-02-22 Created: 2010-11-21 Last updated: 2017-12-11Bibliographically approved

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Vahtras, OlavÅgren, Hans

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