{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,19]],"date-time":"2026-03-19T16:34:08Z","timestamp":1773938048206,"version":"3.50.1"},"reference-count":68,"publisher":"AIP Publishing","issue":"13","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2009,4,7]]},"abstract":"<jats:p>A single-sheeted potential energy surface is reported for the electronic ground-state of H2S by fitting accurate multireference configuration interaction energies calculated using aug-cc-pVTZ and aug-cc-pVQZ basis sets with extrapolation of the electron correlation energy to the complete basis set limit, plus extrapolation to the complete basis set limit of the complete-active-space self-consistent field energy. A switching function formalism has been used to warrant the correct behavior at the H2(X\u2009\u03a31g+)+S(D1) and SH(X\u2009\u03a02)+H(S2) dissociation limits. The topographical features of the novel global potential energy surface are examined in detail, with the former being used for exploratory quasiclassical trajectory calculations of the thermal rate constant for the S(D1)+H2, S(D1)+D2, and S(D1)+HD reactions at room temperature. A comparison with other available potential energy surfaces as well as kinetics data is also provided.<\/jats:p>","DOI":"10.1063\/1.3103268","type":"journal-article","created":{"date-parts":[[2009,4,8]],"date-time":"2009-04-08T23:34:21Z","timestamp":1239233661000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":54,"title":["Accurate <i>ab initio<\/i> double many-body expansion potential energy surface for ground-state H2S by extrapolation to the complete basis set limit"],"prefix":"10.1063","volume":"130","author":[{"given":"Y. Z.","family":"Song","sequence":"first","affiliation":[{"name":"Universidade de Coimbra Departamento de Qu\u00edmica, , 3004-535 Coimbra, Portugal"}]},{"given":"A. J. C.","family":"Varandas","sequence":"additional","affiliation":[{"name":"Universidade de Coimbra Departamento de Qu\u00edmica, , 3004-535 Coimbra, Portugal"}]}],"member":"317","published-online":{"date-parts":[[2009,4,7]]},"reference":[{"key":"2023080108224913900_c1","doi-asserted-by":"publisher","first-page":"323","DOI":"10.1016\/S0009-2614(98)00535-1","volume":"290","year":"1998","journal-title":"Chem. Phys. Lett."},{"key":"2023080108224913900_c2","doi-asserted-by":"publisher","first-page":"627","DOI":"10.1007\/s003400000386","volume":"71","year":"2000","journal-title":"Appl. Phys. B: Lasers Opt."},{"key":"2023080108224913900_c3","doi-asserted-by":"publisher","first-page":"2139","DOI":"10.1063\/1.1841014","volume":"46","year":"1967","journal-title":"J. Chem. Phys."},{"key":"2023080108224913900_c4","doi-asserted-by":"publisher","first-page":"237","DOI":"10.1016\/0022-2860(75)80094-9","volume":"28","year":"1975","journal-title":"J. Mol. Struct."},{"key":"2023080108224913900_c5","volume-title":"JANAF Thermodynamic Tables","year":"1985","edition":"3rd ed."},{"key":"2023080108224913900_c6","doi-asserted-by":"publisher","first-page":"2136","DOI":"10.1021\/jp952472j","volume":"100","year":"1996","journal-title":"J. Phys. Chem."},{"key":"2023080108224913900_c7","doi-asserted-by":"publisher","first-page":"320","DOI":"10.1063\/1.1329887","volume":"114","year":"2001","journal-title":"J. Chem. Phys."},{"key":"2023080108224913900_c8","doi-asserted-by":"publisher","first-page":"627","DOI":"10.1039\/b417368f","volume":"7","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2023080108224913900_c9","doi-asserted-by":"publisher","first-page":"2474","DOI":"10.1021\/jp003184c","volume":"105","year":"2001","journal-title":"J. Phys. Chem. A"},{"key":"2023080108224913900_c10","doi-asserted-by":"publisher","first-page":"4124","DOI":"10.1063\/1.1431280","volume":"116","year":"2002","journal-title":"J. Chem. Phys."},{"key":"2023080108224913900_c11","doi-asserted-by":"publisher","first-page":"8772","DOI":"10.1021\/jp049143o","volume":"108","year":"2004","journal-title":"J. Phys. Chem. A"},{"key":"2023080108224913900_c12","doi-asserted-by":"publisher","first-page":"22","DOI":"10.1016\/j.theochem.2008.02.028","volume":"859","year":"2008","journal-title":"J. Mol. Struct.: THEOCHEM"},{"key":"2023080108224913900_c13"},{"key":"2023080108224913900_c14","doi-asserted-by":"publisher","first-page":"5803","DOI":"10.1063\/1.455556","volume":"89","year":"1988","journal-title":"J. Chem. Phys."},{"key":"2023080108224913900_c15","doi-asserted-by":"publisher","first-page":"1007","DOI":"10.1063\/1.456153","volume":"90","year":"1989","journal-title":"J. Chem. Phys."},{"key":"2023080108224913900_c16","doi-asserted-by":"publisher","first-page":"1358","DOI":"10.1063\/1.464303","volume":"98","year":"1993","journal-title":"J. Chem. Phys."},{"key":"2023080108224913900_c17","first-page":"91","volume-title":"Conical Intersections: Electronic Structure, Spectroscopy and Dynamics","year":"2004"},{"key":"2023080108224913900_c18","doi-asserted-by":"publisher","first-page":"255","DOI":"10.1002\/9780470141236.ch2","volume":"74","year":"1988","journal-title":"Adv. Chem. Phys."},{"key":"2023080108224913900_c19","first-page":"33","volume-title":"Lecture Notes in Chemistry","author":"Lagan\u00e1","year":"2000"},{"key":"2023080108224913900_c20","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":"2023080108224913900_c21","doi-asserted-by":"publisher","first-page":"6796","DOI":"10.1063\/1.462569","volume":"96","year":"1992","journal-title":"J. Chem. Phys."},{"key":"2023080108224913900_c22","doi-asserted-by":"publisher","first-page":"4379","DOI":"10.1063\/1.456624","volume":"90","year":"1989","journal-title":"J. Chem. Phys."},{"key":"2023080108224913900_c23","doi-asserted-by":"publisher","first-page":"6104","DOI":"10.1063\/1.462652","volume":"96","year":"1992","journal-title":"J. Chem. Phys."},{"key":"2023080108224913900_c24","doi-asserted-by":"publisher","first-page":"18","DOI":"10.1021\/j100103a005","volume":"97","year":"1993","journal-title":"J. Phys. Chem."},{"key":"2023080108224913900_c25","doi-asserted-by":"publisher","first-page":"485","DOI":"10.1063\/1.481827","volume":"113","year":"2000","journal-title":"J. Chem. Phys."},{"key":"2023080108224913900_c26","doi-asserted-by":"publisher","first-page":"8880","DOI":"10.1063\/1.1319644","volume":"113","year":"2000","journal-title":"J. Chem. Phys."},{"key":"2023080108224913900_c27","doi-asserted-by":"publisher","first-page":"761","DOI":"10.1063\/1.1379577","volume":"115","year":"2001","journal-title":"J. Chem. Phys."},{"key":"2023080108224913900_c28","doi-asserted-by":"publisher","first-page":"481","DOI":"10.1080\/00268970010017315","volume":"99","year":"2001","journal-title":"Mol. Phys."},{"key":"2023080108224913900_c29","doi-asserted-by":"publisher","first-page":"267","DOI":"10.1007\/s00214-005-0635-2","volume":"113","year":"2005","journal-title":"Theor. Chem. Acc."},{"key":"2023080108224913900_c30","doi-asserted-by":"publisher","first-page":"330","DOI":"10.1007\/s00214-005-0028-6","volume":"115","year":"2006","journal-title":"Theor. Chem. Acc."},{"key":"2023080108224913900_c31","doi-asserted-by":"publisher","first-page":"244105","DOI":"10.1063\/1.2741259","volume":"126","year":"2007","journal-title":"J. Chem. Phys."},{"key":"2023080108224913900_c32","doi-asserted-by":"publisher","first-page":"114316","DOI":"10.1063\/1.2768356","volume":"127","year":"2007","journal-title":"J. Chem. Phys."},{"key":"2023080108224913900_c33","doi-asserted-by":"publisher","first-page":"398","DOI":"10.1016\/j.cplett.2007.06.061","volume":"443","year":"2007","journal-title":"Chem. Phys. Lett."},{"key":"2023080108224913900_c34","doi-asserted-by":"publisher","first-page":"448","DOI":"10.1016\/j.cplett.2006.09.021","volume":"430","year":"2006","journal-title":"Chem. Phys. Lett."},{"key":"2023080108224913900_c35","doi-asserted-by":"publisher","first-page":"C28","DOI":"10.1088\/0031-8949\/76\/3\/N04","volume":"76","year":"2007","journal-title":"Phys. Scr."},{"key":"2023080108224913900_c36","doi-asserted-by":"publisher","first-page":"014107","DOI":"10.1063\/1.1824880","volume":"122","year":"2005","journal-title":"J. Chem. Phys."},{"key":"2023080108224913900_c37","doi-asserted-by":"publisher","first-page":"234103","DOI":"10.1063\/1.3036115","volume":"129","year":"2008","journal-title":"J. Chem. Phys."},{"key":"2023080108224913900_c38","doi-asserted-by":"publisher","first-page":"225","DOI":"10.1016\/j.cplett.2008.07.014","volume":"463","year":"2008","journal-title":"Chem. Phys. Lett."},{"key":"2023080108224913900_c39","doi-asserted-by":"publisher","first-page":"379","DOI":"10.1002\/jcc.21063","volume":"30","year":"2009","journal-title":"J. Comput. Chem."},{"key":"2023080108224913900_c40"},{"key":"2023080108224913900_c41","year":"2003"},{"key":"2023080108224913900_c42","doi-asserted-by":"publisher","first-page":"16","DOI":"10.1016\/S0009-2614(97)01128-7","volume":"282","year":"1998","journal-title":"Chem. Phys. Lett."},{"key":"2023080108224913900_c43","doi-asserted-by":"publisher","first-page":"9244","DOI":"10.1063\/1.1367373","volume":"114","year":"2001","journal-title":"J. Chem. Phys."},{"key":"2023080108224913900_c44","doi-asserted-by":"publisher","first-page":"1229","DOI":"10.1063\/1.1379971","volume":"115","year":"2001","journal-title":"J. Chem. Phys."},{"key":"2023080108224913900_c45","doi-asserted-by":"publisher","first-page":"1024","DOI":"10.1103\/PhysRevA.52.1024","volume":"52","year":"1995","journal-title":"Phys. Rev. A"},{"key":"2023080108224913900_c46","doi-asserted-by":"publisher","first-page":"404","DOI":"10.1007\/s00214-006-0092-6","volume":"116","year":"2006","journal-title":"Theor. Chem. Acc."},{"key":"2023080108224913900_c47","unstructured":"See EPAPS Document No. E-JCPSA6-130-034913 for the numerical data necessary to construct the analytical DMBE\/CBS potential energy surface. For more information on EPAPS, see http:\/\/www.aip.org\/pubservs\/epaps.html."},{"key":"2023080108224913900_c48","doi-asserted-by":"publisher","first-page":"941","DOI":"10.1039\/ft9928800941","volume":"88","year":"1992","journal-title":"J. Chem. Soc., Faraday Trans."},{"key":"2023080108224913900_c49","doi-asserted-by":"publisher","first-page":"527","DOI":"10.1080\/00268978700100341","volume":"60","year":"1987","journal-title":"Mol. Phys."},{"key":"2023080108224913900_c50","doi-asserted-by":"publisher","first-page":"401","DOI":"10.1016\/0166-1280(85)85134-4","volume":"120","year":"1985","journal-title":"J. Mol. Struct.: THEOCHEM"},{"key":"2023080108224913900_c51","first-page":"113","volume":"1","year":"1973","journal-title":"Spec. Period. Rep. Chem. Soc. Mol. Spectrosc."},{"key":"2023080108224913900_c52","doi-asserted-by":"publisher","first-page":"3524","DOI":"10.1063\/1.473005","volume":"105","year":"1996","journal-title":"J. Chem. Phys."},{"key":"2023080108224913900_c53","doi-asserted-by":"publisher","first-page":"333","DOI":"10.1016\/0009-2614(92)86060-U","volume":"194","year":"1992","journal-title":"Chem. Phys. Lett."},{"key":"2023080108224913900_c54","doi-asserted-by":"publisher","first-page":"623","DOI":"10.1080\/00268979000102631","volume":"70","year":"1990","journal-title":"Mol. Phys."},{"key":"2023080108224913900_c55","doi-asserted-by":"publisher","first-page":"10413","DOI":"10.1021\/jp8035988","volume":"112","year":"2008","journal-title":"J. Phys. Chem. A"},{"key":"2023080108224913900_c56","doi-asserted-by":"crossref","first-page":"5923","DOI":"10.1021\/jp0101460","volume":"105","year":"2001","journal-title":"J. Phys. Chem."},{"key":"2023080108224913900_c57","doi-asserted-by":"publisher","first-page":"119","DOI":"10.1016\/S0009-2614(00)00407-3","volume":"322","year":"2000","journal-title":"Chem. Phys. Lett."},{"key":"2023080108224913900_c58","doi-asserted-by":"publisher","first-page":"483","DOI":"10.1006\/jmsp.1994.1041","volume":"163","year":"1994","journal-title":"J. Mol. Spectrosc."},{"key":"2023080108224913900_c59","doi-asserted-by":"publisher","first-page":"783","DOI":"10.1063\/1.456103","volume":"90","year":"1989","journal-title":"J. Chem. Phys."},{"key":"2023080108224913900_c60","doi-asserted-by":"publisher","first-page":"5107","DOI":"10.1063\/1.451703","volume":"85","year":"1986","journal-title":"J. Chem. Phys."},{"key":"2023080108224913900_c61","doi-asserted-by":"publisher","first-page":"184","DOI":"10.1006\/jmsp.1996.0172","volume":"178","year":"1996","journal-title":"J. Mol. Spectrosc."},{"key":"2023080108224913900_c62","doi-asserted-by":"publisher","first-page":"4171","DOI":"10.1063\/1.453824","volume":"88","year":"1988","journal-title":"J. Chem. Phys."},{"key":"2023080108224913900_c63","doi-asserted-by":"publisher","first-page":"5779","DOI":"10.1021\/j100378a033","volume":"94","year":"1990","journal-title":"J. Phys. Chem."},{"key":"2023080108224913900_c64","first-page":"43","volume":"16","year":"1996","journal-title":"QCPE Bull"},{"key":"2023080108224913900_c65","doi-asserted-by":"publisher","first-page":"074304","DOI":"10.1063\/1.1851500","volume":"122","year":"2005","journal-title":"J. Chem. Phys."},{"key":"2023080108224913900_c66","doi-asserted-by":"publisher","first-page":"161","DOI":"10.1016\/S0009-2614(00)00226-8","volume":"320","year":"2000","journal-title":"Chem. Phys. Lett."},{"key":"2023080108224913900_c67","doi-asserted-by":"publisher","first-page":"789","DOI":"10.1063\/1.448504","volume":"82","year":"1985","journal-title":"J. Chem. Phys."},{"key":"2023080108224913900_c68","doi-asserted-by":"publisher","first-page":"235","DOI":"10.1155\/1994\/86820","volume":"14","year":"1994","journal-title":"Laser Chem."}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/1.3103268\/15593925\/134317_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\/1.3103268\/15593925\/134317_1_online.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,8,1]],"date-time":"2023-08-01T08:31:34Z","timestamp":1690878694000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/130\/13\/134317\/923508\/Accurate-ab-initio-double-many-body-expansion"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2009,4,7]]},"references-count":68,"journal-issue":{"issue":"13","published-print":{"date-parts":[[2009,4,7]]}},"URL":"https:\/\/doi.org\/10.1063\/1.3103268","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2009,4,7]]},"published":{"date-parts":[[2009,4,7]]},"article-number":"134317"}}