{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,7,30]],"date-time":"2025-07-30T10:50:40Z","timestamp":1753872640472,"version":"3.41.2"},"reference-count":35,"publisher":"AIP Publishing","issue":"11","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2008,3,21]]},"abstract":"<jats:p>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 \u03c3* O\u2013S 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 \u03c3* valence orbital.<\/jats:p>","DOI":"10.1063\/1.2844808","type":"journal-article","created":{"date-parts":[[2008,3,19]],"date-time":"2008-03-19T22:27:07Z","timestamp":1205965627000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":5,"title":["Core localization and \u03c3\u2217 delocalization in the O 1s core-excited sulfur dioxide molecule"],"prefix":"10.1063","volume":"128","author":[{"given":"Andreas","family":"Lindgren","sequence":"first","affiliation":[{"name":"University of Lund 1 Department of Synchrotron Radiation Research, Institute of Physics, , S-221 00 Lund, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nobuhiro","family":"Kosugi","sequence":"additional","affiliation":[{"name":"Institute for Molecular Science (IMS) 2 UVSOR, , Myodaiji, Okazaki 444-8585, Japan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mathieu","family":"Gisselbrecht","sequence":"additional","affiliation":[{"name":"University of Lund 3 MAX-Lab, Box 118, , S-221 00 Lund, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Antti","family":"Kivim\u00e4ki","sequence":"additional","affiliation":[{"name":"University of Lund 1 Department of Synchrotron Radiation Research, Institute of Physics, , S-221 00 Lund, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Florian","family":"Burmeister","sequence":"additional","affiliation":[{"name":"Uppsala University 4 Department of Physics, , Box 530, S-751 21 Uppsala, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Arnaldo","family":"Naves de Brito","sequence":"additional","affiliation":[{"name":"Laborat\u00f3rio Nacional de Luz S\u00edncrotron (LNLS) 5 , Box 6192, 13084-971 Campinas SP, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Stacey L.","family":"Sorensen","sequence":"additional","affiliation":[{"name":"University of Lund 1 Department of Synchrotron Radiation Research, Institute of Physics, , S-221 00 Lund, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2008,3,19]]},"reference":[{"key":"2023073102593294800_c1","doi-asserted-by":"publisher","first-page":"123","DOI":"10.1016\/S0301-0104(00)00147-6","volume":"257","year":"2000","journal-title":"Chem. 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