Symmetry breaking in core-valence double photoionization of SO2
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
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.
IdentifiersURN: urn:nbn:se:su:diva-76998DOI: 10.1103/PhysRevA.85.023408ISI: 000300417600004OAI: oai:DiVA.org:su-76998DiVA: diva2:528931