التفاصيل البيبلوغرافية
| العنوان: |
Core localization and σ* delocalization in the O 1s core-excited sulfur dioxide molecule. |
| المؤلفون: |
Lindgren, Andreas, Kosugi, Nobuhiro, Gisselbrecht, Mathieu, Kivimäki, Antti, Burmeister, Florian, Naves de Brito, Arnaldo, Sorensen, Stacey L. |
| المصدر: |
Journal of Chemical Physics; 3/21/2008, Vol. 128 Issue 11, p114311, 10p, 1 Diagram, 1 Chart, 7 Graphs |
| مصطلحات موضوعية: |
IONIZATION (Atomic physics), SULFUR dioxide, ELECTRON impact ionization, DIPOLE moments, IONIC equilibrium, MAGNETIC dipoles |
| مستخلص: |
Electron-ion-ion coincidence measurements of sulfur dioxide at discrete resonances near the O 1s ionization edge are reported. The spectra are analyzed using a model based upon molecular symmetry and on the geometry of the molecule. We find clear evidence for molecular alignment that can be ascribed to symmetry properties of the ground and core-excited states. Configuration interaction (CI) calculations indicate geometry changes in accord with the measured spectra. For the SO2 molecule, however, we find that the localized core hole does not produce measurable evidence for valence localization, since the transition dipole moment is not parallel to a breaking σ* O–S bond, in contrast to the case of ozone. The dissociation behavior based upon the CI calculations using symmetry-broken orbitals while fixing a localized core-hole site is found to be nearly equivalent to that using symmetry-adapted orbitals. This implies that the core-localization effect is not strong enough to localize the σ* valence orbital. [ABSTRACT FROM AUTHOR] |
|
Copyright of Journal of Chemical Physics is the property of American Institute of Physics and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) |
| قاعدة البيانات: |
Complementary Index |