{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,9,21]],"date-time":"2025-09-21T16:56:17Z","timestamp":1758473777006,"version":"3.41.2"},"reference-count":47,"publisher":"AIP Publishing","issue":"15","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2007,4,21]]},"abstract":"<jats:p>Gaussian-3 and MP2\/aug-cc-pVnZ methods have been used to calculate geometries and thermochemistry of CS2(H2O)n, where n=1\u20134. An extensive molecular dynamics search followed by optimization using these two methods located two dimers, six trimers, six tetramers, and two pentamers. The MP2\/aug-cc-pVDZ structure matched best with the experimental result for the CS2(H2O) dimer, showing that diffuse functions are necessary to model the interactions found in this complex. For larger CS2(H2O)n clusters, the MP2\/aug-cc-pVDZ minima are significantly different from the MP2(full)\u22156-31G* structures, revealing that the G3 model chemistry is not suitable for investigation of sulfur containing van der Waals complexes. Based on the MP2\/aug-cc-pVTZ free energies, the concentration of saturated water in the atmosphere and the average amount of CS2 in the atmosphere, the concentrations of these clusters are predicted to be on the order of 105\u2008CS2(H2O) clusters\u2219cm\u22123 and 102\u2008CS2(H2O)2 clusters\u2219cm\u22123 at 298.15K. The MP2\/aug-cc-pVDZ scaled harmonic and anharmonic frequencies of the most abundant dimer cluster at 298K are presented, along with the MP2\/aug-cc-pVDZ scaled harmonic frequencies for the CS2(H2O)n structures predicted to be present in a low-temperature molecular beam experiment.<\/jats:p>","DOI":"10.1063\/1.2436878","type":"journal-article","created":{"date-parts":[[2007,4,19]],"date-time":"2007-04-19T22:03:06Z","timestamp":1177020186000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":22,"title":["In search of CS2(H2O)n=1\u20134 clusters"],"prefix":"10.1063","volume":"126","author":[{"given":"Karl N.","family":"Kirschner","sequence":"first","affiliation":[{"name":"Hamilton College Department of Chemistry, , Clinton, New York 13323"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Gregory M.","family":"Hartt","sequence":"additional","affiliation":[{"name":"Hamilton College Department of Chemistry, , Clinton, New York 13323"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Timothy M.","family":"Evans","sequence":"additional","affiliation":[{"name":"Hamilton College Department of Chemistry, , Clinton, New York 13323"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"George C.","family":"Shields","sequence":"additional","affiliation":[{"name":"Hamilton College Department of Chemistry, , Clinton, New York 13323"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2007,4,19]]},"reference":[{"key":"2023080123371519100_c1","doi-asserted-by":"crossref","first-page":"2344","DOI":"10.1021\/ja003421p","volume":"123","year":"2001","journal-title":"J. Am. Chem. Soc."},{"key":"2023080123371519100_c2","doi-asserted-by":"publisher","first-page":"5401","DOI":"10.1021\/jp000115p","volume":"104","year":"2000","journal-title":"J. Phys. Chem. A"},{"edition":"1st ed.","volume-title":"Atmospheric Chemistry and Physics: From Air Pollution to Climate Change","year":"1998","key":"2023080123371519100_c3"},{"key":"2023080123371519100_c4","doi-asserted-by":"publisher","first-page":"10316","DOI":"10.1021\/ja00101a068","volume":"116","year":"1994","journal-title":"J. Am. Chem. Soc."},{"key":"2023080123371519100_c5","doi-asserted-by":"publisher","first-page":"3329","DOI":"10.1021\/j150659a038","volume":"88","year":"1984","journal-title":"J. Phys. Chem."},{"key":"2023080123371519100_c6","doi-asserted-by":"publisher","first-page":"10314","DOI":"10.1021\/ja00101a067","volume":"116","year":"1994","journal-title":"J. Am. Chem. Soc."},{"volume":"1997","journal-title":"Chem. Commun. (Cambridge)","first-page":"707","key":"2023080123371519100_c7"},{"key":"2023080123371519100_c8","doi-asserted-by":"crossref","first-page":"3642","DOI":"10.1021\/jp038041f","volume":"108","year":"2004","journal-title":"J. Phys. Chem. A"},{"key":"2023080123371519100_c9","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.theochem.2003.11.043","volume":"673","year":"2004","journal-title":"J. Mol. Struct.: THEOCHEM"},{"key":"2023080123371519100_c10","doi-asserted-by":"publisher","first-page":"10000","DOI":"10.1021\/jp972549z","volume":"101","year":"1997","journal-title":"J. Phys. Chem. A"},{"key":"2023080123371519100_c11","doi-asserted-by":"publisher","first-page":"6597","DOI":"10.1021\/jp0006330","volume":"104","year":"2000","journal-title":"J. Phys. Chem. A"},{"key":"2023080123371519100_c12","doi-asserted-by":"publisher","first-page":"8874","DOI":"10.1073\/pnas.97.16.8874","volume":"97","year":"2000","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"volume":"2000","journal-title":"Chem. Commun. (Cambridge)","first-page":"999","key":"2023080123371519100_c13"},{"key":"2023080123371519100_c14","doi-asserted-by":"publisher","first-page":"5401","DOI":"10.1021\/jp000115p","volume":"104","year":"2000","journal-title":"J. Phys. Chem. A"},{"key":"2023080123371519100_c15","doi-asserted-by":"publisher","first-page":"1627","DOI":"10.1002\/qj.49712757509","volume":"127","year":"2001","journal-title":"Q. J. R. Meteorol. Soc."},{"key":"2023080123371519100_c16","doi-asserted-by":"publisher","first-page":"2078","DOI":"10.1126\/science.1082282","volume":"300","year":"2003","journal-title":"Science"},{"key":"2023080123371519100_c17","doi-asserted-by":"publisher","first-page":"1329","DOI":"10.1126\/science.1082269","volume":"299","year":"2003","journal-title":"Science"},{"key":"2023080123371519100_c18","doi-asserted-by":"publisher","first-page":"203","DOI":"10.1080\/0144235031000075780","volume":"22","year":"2003","journal-title":"Int. Rev. Phys. Chem."},{"key":"2023080123371519100_c19","doi-asserted-by":"publisher","first-page":"2647","DOI":"10.1021\/ja038928p","volume":"126","year":"2004","journal-title":"J. Am. Chem. Soc."},{"key":"2023080123371519100_c20","doi-asserted-by":"publisher","first-page":"5887","DOI":"10.1063\/1.457457","volume":"91","year":"1989","journal-title":"J. Chem. Phys."},{"key":"2023080123371519100_c21","doi-asserted-by":"publisher","first-page":"16495","DOI":"10.1021\/jp960789t","volume":"100","year":"1996","journal-title":"J. Phys. Chem."},{"key":"2023080123371519100_c22","doi-asserted-by":"publisher","first-page":"9778","DOI":"10.1021\/jp972389r","volume":"101","year":"1997","journal-title":"J. Phys. Chem. A"},{"key":"2023080123371519100_c23","doi-asserted-by":"publisher","first-page":"4638","DOI":"10.1021\/jp980160l","volume":"102","year":"1998","journal-title":"J. Phys. Chem. A"},{"key":"2023080123371519100_c24","doi-asserted-by":"publisher","first-page":"126","DOI":"10.1016\/S0009-2614(01)01056-9","volume":"348","year":"2001","journal-title":"Chem. Phys. Lett."},{"key":"2023080123371519100_c25","doi-asserted-by":"publisher","first-page":"9885","DOI":"10.1063\/1.1809113","volume":"121","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2023080123371519100_c26","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1016\/S0301-0104(03)00185-X","volume":"291","year":"2003","journal-title":"Chem. Phys."},{"key":"2023080123371519100_c27","doi-asserted-by":"publisher","first-page":"7764","DOI":"10.1063\/1.477422","volume":"109","year":"1998","journal-title":"J. Chem. Phys."},{"key":"2023080123371519100_c28","doi-asserted-by":"publisher","first-page":"1065","DOI":"10.1002\/qua.20251","volume":"100","year":"2004","journal-title":"Int. J. Quantum Chem."},{"key":"2023080123371519100_c29","doi-asserted-by":"publisher","first-page":"565","DOI":"10.1002\/qua.20371","volume":"102","year":"2005","journal-title":"Int. J. Quantum Chem."},{"key":"2023080123371519100_c30","doi-asserted-by":"publisher","first-page":"6773","DOI":"10.1021\/jp0513317","volume":"109","year":"2005","journal-title":"J. Phys. Chem. A"},{"key":"2023080123371519100_c31","doi-asserted-by":"crossref","first-page":"024302","DOI":"10.1063\/1.1811611","volume":"122","year":"2005","journal-title":"J. Chem. Phys."},{"key":"2023080123371519100_c32","doi-asserted-by":"crossref","first-page":"4905","DOI":"10.1021\/jp0514372","volume":"109","year":"2005","journal-title":"J. Phys. Chem. A"},{"key":"2023080123371519100_c33","doi-asserted-by":"crossref","first-page":"303","DOI":"10.1021\/jp054958y","volume":"110","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"2023080123371519100_c34","doi-asserted-by":"crossref","first-page":"3686","DOI":"10.1021\/jp057165k","volume":"110","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"2023080123371519100_c35","doi-asserted-by":"crossref","first-page":"13283","DOI":"10.1021\/jp064468l","volume":"110","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"2023080123371519100_c36","doi-asserted-by":"publisher","first-page":"505","DOI":"10.1006\/jmsp.1993.1302","volume":"162","year":"1993","journal-title":"J. Mol. Spectrosc."},{"year":"1998","key":"2023080123371519100_c37"},{"key":"2023080123371519100_c38","doi-asserted-by":"publisher","first-page":"209","DOI":"10.1002\/jcc.540100208","volume":"10","year":"1989","journal-title":"J. Comput. Chem."},{"edition":"2nd ed.","volume-title":"Essentials of Computational Chemistry: Theories and Models","year":"2004","key":"2023080123371519100_c39"},{"key":"2023080123371519100_c40","doi-asserted-by":"publisher","first-page":"1668","DOI":"10.1002\/jcc.20290","volume":"26","year":"2005","journal-title":"J. Comput. Chem."},{"key":"2023080123371519100_c41","doi-asserted-by":"publisher","first-page":"1157","DOI":"10.1002\/jcc.20035","volume":"25","year":"2004","journal-title":"J. Comput. Chem."},{"key":"2023080123371519100_c42","doi-asserted-by":"publisher","first-page":"8910","DOI":"10.1063\/1.481505","volume":"112","year":"2000","journal-title":"J. Chem. Phys."},{"key":"2023080123371519100_c43","doi-asserted-by":"publisher","first-page":"1007","DOI":"10.1063\/1.456153","volume":"90","year":"1989","journal-title":"J. Chem. Phys."},{"key":"2023080123371519100_c44","doi-asserted-by":"publisher","first-page":"014108","DOI":"10.1063\/1.1824881","volume":"122","year":"2005","journal-title":"J. Chem. Phys."},{"key":"2023080123371519100_c45","doi-asserted-by":"publisher","first-page":"9213","DOI":"10.1021\/jp048233q","volume":"108","year":"2005","journal-title":"J. Phys. Chem. A"},{"key":"2023080123371519100_c46","unstructured":"See EPAPS Document No. E-JCPSA6-126-303707 for Tables S1\u2013S5, which contain the MP2\/aug-cc-pVDZ frequencies for the clusters. Figures S1\u2013S4 contain the MP2(full)\u22156-31G* geometries obtained with the G3 method. Coordinates of all minima found with the G3, MP2\/aug-cc-pVDZ, and MP2\/aug-cc-pVTZ methods are presented. This document can be reached via a direct link in the online article\u2019s HTML reference section or via the EPAPS homepage (http:\/\/www.aip.org\/pubservs\/epaps.html)."},{"edition":"2nd ed.","volume-title":"Meteorology for Scientists and Engineers","year":"2000","key":"2023080123371519100_c47"}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/1.2436878\/14858577\/154320_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\/1.2436878\/14858577\/154320_1_online.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,8,1]],"date-time":"2023-08-01T23:37:27Z","timestamp":1690933047000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/126\/15\/154320\/926863\/In-search-of-CS2-H2O-n-1-4-clusters"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2007,4,19]]},"references-count":47,"journal-issue":{"issue":"15","published-print":{"date-parts":[[2007,4,21]]}},"URL":"https:\/\/doi.org\/10.1063\/1.2436878","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"type":"print","value":"0021-9606"},{"type":"electronic","value":"1089-7690"}],"subject":[],"published-other":{"date-parts":[[2007,4,21]]},"published":{"date-parts":[[2007,4,19]]},"article-number":"154320"}}