Core localization and sigma* delocalization in the O-1s core-excited sulfur dioxide
Electron-ion-ion coincidence measurements of sulphur dioxide at discrete resonances near the O1s ionization edge are reported. The spectra are analyzed using a dynamic model based upon molecular symmetry and on the geometry of the molecule. We find clear evidence for molecular alignment which can be ascribed to symmetry properties of the ground and core excited states. Configuration interaction calculations indicate geometry changes in accord with the measured spectra. For the SO2 molecule, however, we find that the core-hole does not produce measurable evidence for localization, in contrast to the case of ozone. The dissociation behavior calculated using symmetry adapted orbitals is equivalent to the behavior derived using symmetry-broken orbitals.
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