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Symmetry breaking in core-valence double photoionization of SO2
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
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2012 (English)In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 85, no 2, 023408- p.Article in journal (Refereed) Published
Abstract [en]

Core-valence double photoionization electron spectra of the SO2 molecule involving the S 2p and O 1s inner shells have been measured using a time-of-flight multiparticle coincidence technique. The experimental spectra are compared with quantum-chemical calculations based on density functional theory by which several core-valence dicationic states are identified. Assignments conform with a picture where the formation of a O 1s-valence dicationic state is associated with a physical, "pseudo-Jahn-Teller," symmetry breaking and core-hole localization. It is shown that while density functional theory gives very good transition energies in the symmetry-broken case, it gives a poor representation in the symmetry-restricted case, and an incomplete account of the Hartree-Fock localization energy.

Place, publisher, year, edition, pages
2012. Vol. 85, no 2, 023408- p.
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Physical Sciences
URN: urn:nbn:se:uu:diva-170340DOI: 10.1103/PhysRevA.85.023408ISI: 000300417600004OAI: diva2:509495
Available from: 2012-03-13 Created: 2012-03-12 Last updated: 2016-02-29Bibliographically approved

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Eland, John H. D.Hedin, LageKarlsson, LeifFeifel, Raimund
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