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Formation and relaxation of K-2 and K-2V double-core-hole states in n-butane
Univ Gothenburg, Dept Phys, Origovagen 6B, SE-41296 Gothenburg, Sweden.;Sorbonne Univ, Lab Chim Phys Matiere & Rayonnement, CNRS, F-75005 Paris 5, France.;Deutsch Elektronen Synchrotron DESY, Ctr Free Electron Laser Sci, Notkestr 85, D-22607 Hamburg, Germany.;Univ Hamburg, Dept Phys, Luruper Chaussee 149, D-22761 Hamburg, Germany..
CNR, Inst Chem Phys Proc, Via Moruzzi 1, I-56124 Pisa, Italy..
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström.
Univ Gothenburg, Dept Phys, Origovagen 6B, SE-41296 Gothenburg, Sweden..
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2022 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 157, no 4, article id 044306Article in journal (Refereed) Published
Abstract [en]

Using a magnetic bottle multi-electron time-of-flight spectrometer in combination with synchrotron radiation, double-core-hole pre-edge and continuum states involving the K-shell of the carbon atoms in n-butane (n-C4H10) have been identified, where the ejected core electron(s) and the emitted Auger electrons from the decay of such states have been detected in coincidence. An assignment of the main observed spectral features is based on the results of multi-configurational self-consistent field (MCSCF) calculations for the excitation energies and static exchange (STEX) calculations for energies and intensities. MCSCF results have been analyzed in terms of static and dynamic electron relaxation as well as electron correlation contributions to double-core-hole state ionization potentials. The analysis of applicability of the STEX method, which implements the one-particle picture toward the complete basis set limit, is motivated by the fact that it scales well toward large species. We find that combining the MCSCF and STEX techniques is a viable approach to analyze double-core-hole spectra. Published under an exclusive license by AIP Publishing.

Place, publisher, year, edition, pages
AIP Publishing American Institute of Physics (AIP), 2022. Vol. 157, no 4, article id 044306
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Physical Chemistry
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URN: urn:nbn:se:uu:diva-482395DOI: 10.1063/1.5135388ISI: 000835325400008PubMedID: 35922349OAI: oai:DiVA.org:uu-482395DiVA, id: diva2:1689181
Funder
Swedish Research CouncilKnut and Alice Wallenberg FoundationSwedish Research Council, 2020/3-29Available from: 2022-08-22 Created: 2022-08-22 Last updated: 2024-01-15Bibliographically approved

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Ågren, Hans

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