Journal
PHYSICAL REVIEW A
Volume 85, Issue 2, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevA.85.023408
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Funding
- Swedish Research Council (V.R.)
- Goran Gustafsson Foundation
- Knut and Alice Wallenberg Foundation, Sweden
- European Community [R II 3-CT-2004-506008]
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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.
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