{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,9,21]],"date-time":"2025-09-21T18:26:13Z","timestamp":1758479173597,"version":"3.41.2"},"reference-count":71,"publisher":"AIP Publishing","issue":"6","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2018,8,14]]},"abstract":"<jats:p>Carbon disulfide is a prototype molecular system for studies of photophysical processes in molecules at different time scales and is also relevant to astrophysics. Here, reliable molecular properties are computed for linear SCS, bent cyc-CS2, and linear CSS forms using highly correlated post Hartree-Fock methods in conjunction with large basis sets. Structures are identified using explicitly correlated and standard coupled cluster techniques. Evolution of the lowest-lying singlet and triplet electronic states of the three isomers along the SS and CS stretching coordinates and along the bending angle are mapped at the multireference configuration interaction (MRCI)\/aug-cc-pV(5+d)Z level of theory. The computations suggest that the 1B2(1\u03a3+) electronic state of the SCS isomer plays an important role in the photoconversion of CS2 to cyc-CS2 and CSS. Photoconversion competes with photodissociation. Plausible mechanisms for the production of S2 and CS diatomics after the photoexcitation of SCS are proposed. To aid in the identification of CSS in the laboratory and in astrophysical media, a set of spectroscopic constants and rovibrational levels for CSS are reported.<\/jats:p>","DOI":"10.1063\/1.5040141","type":"journal-article","created":{"date-parts":[[2018,8,9]],"date-time":"2018-08-09T15:41:00Z","timestamp":1533829260000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":20,"title":["Mechanistic study of the photoexcitation, photoconversion, and photodissociation of CS2"],"prefix":"10.1063","volume":"149","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6258-7191","authenticated-orcid":false,"given":"Tarek","family":"Trabelsi","sequence":"first","affiliation":[{"name":"Department of Chemistry, University of Nebraska-Lincoln 1 , 433 Hamilton Hall, Lincoln, Nebraska 68588-0304, USA"},{"name":"Universit\u00e9 Paris-Est, Laboratoire Mod\u00e9lisation et Simulation Multi Echelle, MSME UMR 8208 CNRS 2 , 5 bd Descartes, 77454 Marne-la-Vall\u00e9e, France"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Muneerah Mogren","family":"Al-Mogren","sequence":"additional","affiliation":[{"name":"Chemistry Department, Faculty of Science, King Saud University 3 , P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4737-7978","authenticated-orcid":false,"given":"Majdi","family":"Hochlaf","sequence":"additional","affiliation":[{"name":"Universit\u00e9 Paris-Est, Laboratoire Mod\u00e9lisation et Simulation Multi Echelle, MSME UMR 8208 CNRS 2 , 5 bd Descartes, 77454 Marne-la-Vall\u00e9e, France"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5461-1486","authenticated-orcid":false,"given":"Joseph S.","family":"Francisco","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Nebraska-Lincoln 1 , 433 Hamilton Hall, Lincoln, Nebraska 68588-0304, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2018,8,9]]},"reference":[{"key":"2023070419312563200_c1","doi-asserted-by":"publisher","first-page":"1464","DOI":"10.1126\/science.1169183","volume":"323","year":"2009","journal-title":"Science"},{"key":"2023070419312563200_c2","doi-asserted-by":"publisher","first-page":"113007","DOI":"10.1103\/physrevlett.112.113007","volume":"112","year":"2014","journal-title":"Phys. Rev. Lett."},{"key":"2023070419312563200_c3","doi-asserted-by":"publisher","first-page":"8172","DOI":"10.1038\/ncomms9172","volume":"6","year":"2015","journal-title":"Nat. Commun."},{"key":"2023070419312563200_c4","doi-asserted-by":"publisher","first-page":"21","DOI":"10.1039\/c6cs00585c","volume":"46","year":"2017","journal-title":"Chem. Soc. Rev."},{"key":"2023070419312563200_c5","doi-asserted-by":"publisher","first-page":"7481","DOI":"10.1063\/1.466892","volume":"100","year":"1994","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c6","doi-asserted-by":"publisher","first-page":"1799","DOI":"10.1021\/j100006a024","volume":"99","year":"1995","journal-title":"J. Phys. Chem."},{"key":"2023070419312563200_c7","doi-asserted-by":"publisher","first-page":"693","DOI":"10.1080\/00268979909483005","volume":"96","year":"1999","journal-title":"Mol. Phys."},{"key":"2023070419312563200_c8","doi-asserted-by":"publisher","first-page":"466","DOI":"10.1021\/jp040558j","volume":"109","year":"2005","journal-title":"J. Phys. Chem. A"},{"key":"2023070419312563200_c9","doi-asserted-by":"publisher","first-page":"6925","DOI":"10.1021\/jp309651r","volume":"117","year":"2012","journal-title":"J. Phys. Chem. A"},{"key":"2023070419312563200_c10","doi-asserted-by":"publisher","first-page":"1685","DOI":"10.1246\/bcsj.48.1685","volume":"48","year":"1975","journal-title":"Bull. Chem. Soc. Jpn."},{"key":"2023070419312563200_c11","doi-asserted-by":"publisher","first-page":"1471","DOI":"10.1139\/p73-196","volume":"51","year":"1973","journal-title":"Can. J. Phys."},{"key":"2023070419312563200_c12","doi-asserted-by":"publisher","first-page":"71","DOI":"10.1016\/s0009-2614(01)00112-9","volume":"336","year":"2001","journal-title":"Chem. Phys. Lett."},{"key":"2023070419312563200_c13","doi-asserted-by":"publisher","first-page":"11841","DOI":"10.1063\/1.479174","volume":"110","year":"1999","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c14","doi-asserted-by":"publisher","first-page":"6944","DOI":"10.1021\/jp034563j","volume":"107","year":"2003","journal-title":"J. Phys. Chem. A"},{"key":"2023070419312563200_c15","doi-asserted-by":"publisher","first-page":"76","DOI":"10.1016\/j.jqsrt.2014.08.020","volume":"151","year":"2015","journal-title":"J. Quant. Spectrosc. Radiat. Transfer"},{"key":"2023070419312563200_c16","doi-asserted-by":"publisher","first-page":"3632","DOI":"10.1063\/1.1675389","volume":"54","year":"1971","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c17","doi-asserted-by":"publisher","first-page":"661","DOI":"10.1021\/ja991926d","volume":"122","year":"2000","journal-title":"J. Am. Chem. Soc."},{"key":"2023070419312563200_c18","doi-asserted-by":"publisher","first-page":"107","DOI":"10.1016\/0301-0104(88)80011-9","volume":"119","year":"1988","journal-title":"Chem. Phys."},{"key":"2023070419312563200_c19","doi-asserted-by":"publisher","first-page":"55","DOI":"10.1016\/0022-2852(85)90191-2","volume":"112","year":"1985","journal-title":"J. Mol. Spectrosc."},{"key":"2023070419312563200_c20","doi-asserted-by":"publisher","first-page":"4381","DOI":"10.1063\/1.1677876","volume":"56","year":"1972","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c21","doi-asserted-by":"publisher","first-page":"2113","DOI":"10.1063\/1.434173","volume":"66","year":"1977","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c22","doi-asserted-by":"publisher","first-page":"8673","DOI":"10.1021\/j100086a015","volume":"98","year":"1994","journal-title":"J. Phys. Chem."},{"key":"2023070419312563200_c23","doi-asserted-by":"publisher","first-page":"9727","DOI":"10.1063\/1.1415436","volume":"115","year":"2001","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c24","doi-asserted-by":"publisher","first-page":"044310","DOI":"10.1063\/1.3678007","volume":"136","year":"2012","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c25","doi-asserted-by":"publisher","first-page":"1197","DOI":"10.1016\/0584-8539(73)80157-6","volume":"29","year":"1973","journal-title":"Spectrochim. Acta, Part A"},{"key":"2023070419312563200_c26","doi-asserted-by":"publisher","first-page":"993","DOI":"10.1063\/1.555560","article-title":"Tables of molecular vibrational frequencies. Consolidated volume II","volume":"6","year":"1977","journal-title":"J. Phys. Chem. Ref. Data"},{"key":"2023070419312563200_c27","doi-asserted-by":"publisher","first-page":"2737","DOI":"10.1080\/00268970600836127","volume":"104","year":"2006","journal-title":"Mol. Phys."},{"key":"2023070419312563200_c28","doi-asserted-by":"publisher","first-page":"515","DOI":"10.1086\/164185","volume":"304","year":"1986","journal-title":"Astrophys. J."},{"key":"2023070419312563200_c29","doi-asserted-by":"publisher","first-page":"L139","DOI":"10.1086\/421995","volume":"607","year":"2004","journal-title":"Astrophys. J."},{"key":"2023070419312563200_c30","first-page":"85","article-title":"Detection of parent molecules in comets using UV and visible spectroscopy","volume-title":"The New Rosetta Tragets","year":"2004"},{"key":"2023070419312563200_c31","doi-asserted-by":"publisher","first-page":"132","DOI":"10.1038\/286132a0","volume":"286","year":"1980","journal-title":"Nature"},{"key":"2023070419312563200_c32","doi-asserted-by":"crossref","DOI":"10.2307\/j.ctv1v7zdq5","volume-title":"Comets II","author":"Festou","year":"2004"},{"key":"2023070419312563200_c33","doi-asserted-by":"publisher","first-page":"L99","DOI":"10.1086\/184158","volume":"274","year":"1983","journal-title":"Astrophys. J."},{"key":"2023070419312563200_c34","doi-asserted-by":"publisher","first-page":"9","DOI":"10.1007\/s11214-015-0183-6","volume":"197","year":"2015","journal-title":"Space Sci. Rev."},{"key":"2023070419312563200_c35","doi-asserted-by":"publisher","first-page":"469","DOI":"10.1017\/S1743921306007484","volume-title":"Proceedings of the 231st Symposium of the International Astronomical Union, Pacific Grove, California, USA","author":"Lis","year":"2005"},{"issue":"2","key":"2023070419312563200_c36","doi-asserted-by":"publisher","first-page":"L40","DOI":"10.1088\/2041-8205\/751\/2\/l40","volume":"751","year":"2012","journal-title":"Astrophys. J."},{"unstructured":"H.-J.\u2008Werner\u2008et al., molpro, version 2015.1, a package of ab initio programs, 2015, see http:\/\/www.molpro.net.","key":"2023070419312563200_c37"},{"key":"2023070419312563200_c38","doi-asserted-by":"publisher","first-page":"5219","DOI":"10.1063\/1.465990","volume":"99","year":"1993","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c39","doi-asserted-by":"publisher","first-page":"3106","DOI":"10.1063\/1.480886","volume":"112","year":"2000","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c40","doi-asserted-by":"publisher","first-page":"164102","DOI":"10.1063\/1.2712434","volume":"126","year":"2007","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c41","doi-asserted-by":"publisher","first-page":"221106","DOI":"10.1063\/1.2817618","volume":"127","year":"2007","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c42","doi-asserted-by":"publisher","first-page":"054104","DOI":"10.1063\/1.3054300","volume":"130","year":"2009","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c43","doi-asserted-by":"publisher","first-page":"6796","DOI":"10.1063\/1.462569","volume":"96","year":"1992","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c44","doi-asserted-by":"publisher","first-page":"1358","DOI":"10.1063\/1.464303","volume":"98","year":"1993","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c45","doi-asserted-by":"publisher","first-page":"9244","DOI":"10.1063\/1.1367373","volume":"114","year":"2001","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c46","doi-asserted-by":"publisher","first-page":"084102","DOI":"10.1063\/1.2831537","volume":"128","year":"2008","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c47","doi-asserted-by":"publisher","first-page":"4285","DOI":"10.1039\/b204199p","volume":"4","year":"2002","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2023070419312563200_c48","doi-asserted-by":"publisher","first-page":"59","DOI":"10.1039\/b415208e","volume":"7","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2023070419312563200_c49","doi-asserted-by":"publisher","first-page":"481","DOI":"10.1080\/00268970010017315","volume":"99","year":"2001","journal-title":"Mol. Phys."},{"key":"2023070419312563200_c50","doi-asserted-by":"publisher","first-page":"9639","DOI":"10.1063\/1.473863","volume":"106","year":"1997","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c51","doi-asserted-by":"publisher","first-page":"244309","DOI":"10.1063\/1.4883915","volume":"140","year":"2014","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c52","doi-asserted-by":"publisher","first-page":"174313","DOI":"10.1063\/1.4827520","volume":"139","year":"2013","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c53","doi-asserted-by":"publisher","first-page":"259","DOI":"10.1016\/0009-2614(85)80025-7","volume":"115","year":"1985","journal-title":"Chem. Phys. Lett."},{"key":"2023070419312563200_c54","doi-asserted-by":"publisher","first-page":"5053","DOI":"10.1063\/1.448627","volume":"82","year":"1985","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c55","doi-asserted-by":"publisher","first-page":"5803","DOI":"10.1063\/1.455556","volume":"89","year":"1988","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c56","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":"2023070419312563200_c57","doi-asserted-by":"publisher","first-page":"10548","DOI":"10.1063\/1.1520138","volume":"117","year":"2002","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c58","doi-asserted-by":"publisher","first-page":"1367","DOI":"10.1080\/00268978400101981","volume":"52","year":"1984","journal-title":"Mol. Phys."},{"key":"2023070419312563200_c59","doi-asserted-by":"publisher","first-page":"605","DOI":"10.1080\/00268979000102001","volume":"71","year":"1990","journal-title":"Mol. Phys."},{"key":"2023070419312563200_c60","doi-asserted-by":"publisher","first-page":"2315","DOI":"10.1080\/00268970701581465","volume":"105","year":"2007","journal-title":"Mol. Phys."},{"key":"2023070419312563200_c61","doi-asserted-by":"publisher","first-page":"054305","DOI":"10.1063\/1.5013208","volume":"148","year":"2018","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c62","doi-asserted-by":"publisher","first-page":"89","DOI":"10.1016\/j.chemphys.2003.08.010","volume":"295","year":"2003","journal-title":"Chem. Phys."},{"key":"2023070419312563200_c63","doi-asserted-by":"publisher","first-page":"094301","DOI":"10.1063\/1.2464094","volume":"126","year":"2007","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c64","doi-asserted-by":"publisher","first-page":"144307","DOI":"10.1063\/1.2186642","volume":"124","year":"2006","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c65","doi-asserted-by":"publisher","first-page":"224106","DOI":"10.1063\/1.4808369","volume":"138","year":"2013","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c66","doi-asserted-by":"publisher","first-page":"821","DOI":"10.1063\/1.555862","volume":"19","year":"1990","journal-title":"J. Phys. Chem."},{"key":"2023070419312563200_c67","doi-asserted-by":"publisher","first-page":"246","DOI":"10.1016\/0022-2852(68)90034-9","volume":"27","year":"1968","journal-title":"J. Mol. Spectrosc."},{"key":"2023070419312563200_c68","doi-asserted-by":"publisher","first-page":"947","DOI":"10.1063\/1.437484","volume":"70","year":"1979","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c69","doi-asserted-by":"publisher","first-page":"61","DOI":"10.1126\/science.1257156","volume":"346","year":"2014","journal-title":"Science"},{"key":"2023070419312563200_c70","doi-asserted-by":"publisher","first-page":"234302","DOI":"10.1063\/1.2403137","volume":"125","year":"2006","journal-title":"J. Chem. Phys."},{"key":"2023070419312563200_c71","doi-asserted-by":"publisher","first-page":"11752","DOI":"10.1039\/c5cp01321f","volume":"17","year":"2015","journal-title":"Phys. Chem. Chem. Phys."}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/1.5040141\/13501619\/064304_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\/1.5040141\/13501619\/064304_1_online.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,7,5]],"date-time":"2023-07-05T00:30:13Z","timestamp":1688517013000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/149\/6\/064304\/363376\/Mechanistic-study-of-the-photoexcitation"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,8,9]]},"references-count":71,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2018,8,14]]}},"URL":"https:\/\/doi.org\/10.1063\/1.5040141","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"type":"print","value":"0021-9606"},{"type":"electronic","value":"1089-7690"}],"subject":[],"published-other":{"date-parts":[[2018,8,14]]},"published":{"date-parts":[[2018,8,9]]},"article-number":"064304"}}