Resource Menu

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.

Last Ticket 97
File encoding ISO-8859-1
Binaries Extensions pdf ps eps zip class gif jpg mp3 mpg png
Synchronizer URI ls://dev.artenum.com/community/mathieu/science/molecules/so2/SO2_OKedge


Comment for the patch From ticket To ticket Workspace name Patch creation date Size Action
First Changes 20 97 mathieu@g3 Mar 1, 2007 5:27 PM 786 ko. Edit - view
1 19 mathieu@g3 Feb 28, 2007 1:16 PM 7 Mo. Edit - view