{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,25]],"date-time":"2026-03-25T01:43:08Z","timestamp":1774402988224,"version":"3.50.1"},"reference-count":50,"publisher":"AIP Publishing","issue":"2","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2010,1,14]]},"abstract":"<jats:p>The C\u0303\u2009B12-X\u0303\u2009A11 photoexcitation of SO2 was studied to investigate excited-state dynamics and the effects of the initial vibrational state. Ultraviolet photoabsorption cross sections (\u03c3's) of seven isotopologues (S32\u2009O162,\u2002S33\u2009O162,\u2002S34\u2009O162,\u2002S36\u2009O162,\u2002S32O16O17,\u2002S32O16O18,\u2002S34O16O18) were computed using the wave packet propagation technique based on the three-dimensional potential energy surfaces of the X\u0303 and C\u0303 states, which were calculated using the ab initio molecular orbital configuration interaction method. Numerous wave packet simulations were carried out under the adiabatic approximation and used to calculate the \u03c3\u2019s of the seven isotopologues at 298 K; we concluded that the absorption spectrum of SO2 can be reliably modeled within the adiabatic framework based on the analysis of the time evolution of the wave packet. The calculated \u03c3\u2019s are in reasonable agreement with the recent experiment in the 190\u2013228 nm region, and the isotope shifts of the peaks for S33\u2009O162 and S34\u2009O162 relative to the corresponding peaks for S32\u2009O162 are in good agreement with the observed data. Relative to the \u03c3 of S32\u2009O162, isotopic substitution shows a significant increment for those of S34\u2009O162 and S36\u2009O162 in the 190\u2013228 nm region. This trend is consistent with the observed data.<\/jats:p>","DOI":"10.1063\/1.3277191","type":"journal-article","created":{"date-parts":[[2010,1,9]],"date-time":"2010-01-09T00:18:41Z","timestamp":1262996321000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":34,"title":["Theoretical studies of absorption cross sections for the C\u0303\u2009B12-X\u0303\u2009A11 system of sulfur dioxide and isotope effects"],"prefix":"10.1063","volume":"132","author":[{"given":"Ikuo","family":"Tokue","sequence":"first","affiliation":[{"name":"Niigata University 1 Department of Chemistry, Faculty of Science, , Ikarashi, Niigata 950-2181, Japan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Shinkoh","family":"Nanbu","sequence":"additional","affiliation":[{"name":"Sophia University 2 Department of Materials and Life Sciences, Faculty of Science and Engineering, , Chiyodaku Kioicho, Tokyo 102-8554, Japan"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2010,1,8]]},"reference":[{"key":"2023071505021144600_c1","first-page":"247","volume-title":"Photochemistry of Small Molecules","year":"1978"},{"key":"2023071505021144600_c2","doi-asserted-by":"publisher","first-page":"43","DOI":"10.1016\/0022-2852(76)90114-4","volume":"60","year":"1976","journal-title":"J. Mol. Spectrosc."},{"key":"2023071505021144600_c3","doi-asserted-by":"publisher","first-page":"1409","DOI":"10.1080\/00268977800102451","volume":"36","year":"1978","journal-title":"Mol. Phys."},{"key":"2023071505021144600_c4","doi-asserted-by":"publisher","first-page":"31","DOI":"10.1016\/0009-2614(88)87006-4","volume":"143","year":"1988","journal-title":"Chem. Phys. Lett."},{"key":"2023071505021144600_c5","doi-asserted-by":"publisher","first-page":"541","DOI":"10.1016\/0022-2860(95)08835-J","volume":"352\u2013353","year":"1995","journal-title":"J. Mol. Struct."},{"key":"2023071505021144600_c6","doi-asserted-by":"publisher","first-page":"8752","DOI":"10.1063\/1.475168","volume":"107","year":"1997","journal-title":"J. Chem. Phys."},{"key":"2023071505021144600_c7","doi-asserted-by":"publisher","first-page":"6531","DOI":"10.1063\/1.444692","volume":"78","year":"1983","journal-title":"J. Chem. Phys."},{"key":"2023071505021144600_c8","doi-asserted-by":"publisher","first-page":"248","DOI":"10.1016\/0009-2614(93)90004-K","volume":"204","year":"1993","journal-title":"Chem. Phys. Lett."},{"key":"2023071505021144600_c9","doi-asserted-by":"publisher","first-page":"15","DOI":"10.1016\/0009-2614(93)80069-2","volume":"208","year":"1993","journal-title":"Chem. Phys. Lett."},{"key":"2023071505021144600_c10","doi-asserted-by":"publisher","first-page":"7782","DOI":"10.1063\/1.480113","volume":"111","year":"1999","journal-title":"J. Chem. Phys."},{"key":"2023071505021144600_c11","doi-asserted-by":"publisher","first-page":"503","DOI":"10.1016\/S0009-2614(00)01049-6","volume":"329","year":"2000","journal-title":"Chem. Phys. Lett."},{"key":"2023071505021144600_c12","doi-asserted-by":"publisher","first-page":"499","DOI":"10.1016\/S0009-2614(00)00253-0","volume":"320","year":"2000","journal-title":"Chem. Phys. Lett."},{"key":"2023071505021144600_c13","doi-asserted-by":"publisher","first-page":"280","DOI":"10.1016\/j.cplett.2007.03.103","volume":"439","year":"2007","journal-title":"Chem. Phys. Lett."},{"key":"2023071505021144600_c14","doi-asserted-by":"publisher","first-page":"50","DOI":"10.1038\/35003517","volume":"404","year":"2000","journal-title":"Nature (London)"},{"key":"2023071505021144600_c15","doi-asserted-by":"publisher","first-page":"32829","DOI":"10.1029\/2000JE001437","volume":"106","year":"2001","journal-title":"J. Geophys. Res."},{"key":"2023071505021144600_c16","doi-asserted-by":"publisher","first-page":"267","DOI":"10.1016\/0022-4073(93)90077-U","volume":"50","year":"1993","journal-title":"J. Quant. Spectrosc. Radiat. Transf."},{"key":"2023071505021144600_c17","doi-asserted-by":"publisher","first-page":"D17314","DOI":"10.1029\/2007JD009695","volume":"113","year":"2008","journal-title":"J. Geophys. Res."},{"key":"2023071505021144600_c18","doi-asserted-by":"publisher","first-page":"1358","DOI":"10.1063\/1.464303","volume":"98","year":"1993","journal-title":"J. Chem. Phys."},{"key":"2023071505021144600_c19","doi-asserted-by":"publisher","first-page":"5682","DOI":"10.1063\/1.445449","volume":"78","year":"1983","journal-title":"J. Chem. Phys."},{"key":"2023071505021144600_c20","doi-asserted-by":"publisher","first-page":"626","DOI":"10.1021\/j100339a025","volume":"93","year":"1989","journal-title":"J. Phys. Chem."},{"key":"2023071505021144600_c21","doi-asserted-by":"publisher","first-page":"61","DOI":"10.1002\/qua.560080106","volume":"8","year":"1974","journal-title":"Int. J. Quantum Chem."},{"key":"2023071505021144600_c22","doi-asserted-by":"publisher","first-page":"5803","DOI":"10.1063\/1.455556","volume":"89","year":"1988","journal-title":"J. Chem. Phys."},{"key":"2023071505021144600_c23","doi-asserted-by":"publisher","first-page":"514","DOI":"10.1016\/0009-2614(88)87412-8","volume":"145","year":"1988","journal-title":"Chem. Phys. Lett."},{"key":"2023071505021144600_c24"},{"key":"2023071505021144600_c25a","first-page":"517","year":"1968"},{"key":"2023071505021144600_c25b","volume-title":"Curve and Surface Fitting, An Introduction","year":"1986"},{"key":"2023071505021144600_c26","doi-asserted-by":"publisher","first-page":"8302","DOI":"10.1063\/1.476259","volume":"108","year":"1998","journal-title":"J. Chem. Phys."},{"key":"2023071505021144600_c27","doi-asserted-by":"publisher","first-page":"369","DOI":"10.1016\/S0009-2614(99)00881-7","volume":"314","year":"1999","journal-title":"Chem. Phys. Lett."},{"key":"2023071505021144600_c28","doi-asserted-by":"publisher","first-page":"483","DOI":"10.1016\/0009-2614(82)83051-0","volume":"89","year":"1982","journal-title":"Chem. Phys. Lett."},{"key":"2023071505021144600_c29","doi-asserted-by":"publisher","first-page":"1982","DOI":"10.1063\/1.462100","volume":"96","year":"1992","journal-title":"J. Chem. Phys."},{"key":"2023071505021144600_c30","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/0010-4655(96)00091-4","volume":"98","year":"1996","journal-title":"Comput. Phys. Commun."},{"key":"2023071505021144600_c31","doi-asserted-by":"publisher","first-page":"7773","DOI":"10.1063\/1.475091","volume":"107","year":"1997","journal-title":"J. Chem. Phys."},{"key":"2023071505021144600_c32","year":"1997"},{"key":"2023071505021144600_c33","doi-asserted-by":"publisher","first-page":"10416","DOI":"10.1063\/1.467922","volume":"101","year":"1994","journal-title":"J. Chem. Phys."},{"key":"2023071505021144600_c34","doi-asserted-by":"publisher","first-page":"950","DOI":"10.1063\/1.475495","volume":"108","year":"1998","journal-title":"J. Chem. Phys."},{"key":"2023071505021144600_c35","doi-asserted-by":"publisher","first-page":"8905","DOI":"10.1021\/jp048853r","volume":"108","year":"2004","journal-title":"J. Phys. Chem. A"},{"key":"2023071505021144600_c36","doi-asserted-by":"publisher","first-page":"2466","DOI":"10.1063\/1.475629","volume":"108","year":"1998","journal-title":"J. Chem. Phys."},{"key":"2023071505021144600_c37","doi-asserted-by":"publisher","first-page":"441","DOI":"10.1016\/S0009-2614(99)00240-7","volume":"303","year":"1999","journal-title":"Chem. Phys. Lett."},{"key":"2023071505021144600_c38","doi-asserted-by":"publisher","first-page":"95","DOI":"10.1016\/0022-2852(64)90060-8","volume":"13","year":"1964","journal-title":"J. Mol. Spectrosc."},{"key":"2023071505021144600_c39","first-page":"3","volume-title":"CRC Handbook of Chemistry and Physics","author":"Lide","year":"2000"},{"key":"2023071505021144600_c40","doi-asserted-by":"publisher","first-page":"611","DOI":"10.1063\/1.449528","volume":"83","year":"1985","journal-title":"J. Chem. Phys."},{"key":"2023071505021144600_c41","doi-asserted-by":"publisher","first-page":"2792","DOI":"10.1246\/bcsj.64.2792","volume":"64","year":"1991","journal-title":"Bull. Chem. Soc. Jpn."},{"key":"2023071505021144600_c42","doi-asserted-by":"publisher","first-page":"589","DOI":"10.1016\/S0022-2860(97)00199-3","volume":"413\u2013414","year":"1997","journal-title":"J. Mol. Struct."},{"key":"2023071505021144600_c43","doi-asserted-by":"publisher","first-page":"607","DOI":"10.1016\/S0009-2614(00)00015-4","volume":"318","year":"2000","journal-title":"Chem. Phys. Lett."},{"key":"2023071505021144600_c44","doi-asserted-by":"publisher","first-page":"128","DOI":"10.1016\/0022-2852(87)90199-8","volume":"125","year":"1987","journal-title":"J. Mol. Spectrosc."},{"key":"2023071505021144600_c45","doi-asserted-by":"publisher","first-page":"72","DOI":"10.1016\/j.jms.2008.06.013","volume":"252","year":"2008","journal-title":"J. Mol. Spectrosc."},{"key":"2023071505021144600_c46","doi-asserted-by":"publisher","first-page":"4044","DOI":"10.1063\/1.457766","volume":"92","year":"1990","journal-title":"J. Chem. Phys."},{"key":"2023071505021144600_c47","doi-asserted-by":"publisher","first-page":"4523","DOI":"10.1063\/1.479214","volume":"111","year":"1999","journal-title":"J. Chem. Phys."},{"key":"2023071505021144600_c48","doi-asserted-by":"publisher","first-page":"4798","DOI":"10.1039\/b607163e","volume":"8","year":"2006","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2023071505021144600_c49","doi-asserted-by":"publisher","first-page":"3475","DOI":"10.1029\/JZ070i014p03475","volume":"70","year":"1965","journal-title":"J. Geophys. Res."}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/1.3277191\/14745075\/024301_1_online.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/1.3277191\/14745075\/024301_1_online.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,7,15]],"date-time":"2023-07-15T05:03:26Z","timestamp":1689397406000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/132\/2\/024301\/566890\/Theoretical-studies-of-absorption-cross-sections"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2010,1,8]]},"references-count":50,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2010,1,14]]}},"URL":"https:\/\/doi.org\/10.1063\/1.3277191","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2010,1,14]]},"published":{"date-parts":[[2010,1,8]]},"article-number":"024301"}}