{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,13]],"date-time":"2026-02-13T15:40:33Z","timestamp":1770997233779,"version":"3.50.1"},"reference-count":53,"publisher":"AIP Publishing","issue":"7","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2007,2,21]]},"abstract":"<jats:p>The authors present diabatic and adiabatic potential energy surfaces for the three lowest electronic singlet states of H3+. The modeling of the surfaces is based on the multi-sheeted double many-body expansion method which consists of dressing the various matrix elements of the diatomics-in-molecules potential matrix with three-body terms. The avoided crossing between the two lowest states and the conical intersection between the second and the third state are accurately represented by construction.<\/jats:p>","DOI":"10.1063\/1.2566770","type":"journal-article","created":{"date-parts":[[2007,2,21]],"date-time":"2007-02-21T22:57:35Z","timestamp":1172098655000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":87,"title":["Accurate <i>ab initio<\/i> based multisheeted double many-body expansion potential energy surface for the three lowest electronic singlet states of H3+"],"prefix":"10.1063","volume":"126","author":[{"given":"Lu\u00eds P.","family":"Viegas","sequence":"first","affiliation":[{"name":"Universidade de Coimbra Departamento de Qu\u00edmica, , 3004-535 Coimbra, Portugal"}]},{"given":"Alexander","family":"Alijah","sequence":"additional","affiliation":[{"name":"Universidade de Coimbra Departamento de Qu\u00edmica, , 3004-535 Coimbra, Portugal"}]},{"given":"Ant\u00f3nio 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":[[2007,2,21]]},"reference":[{"key":"2023072322472123700_c1","doi-asserted-by":"publisher","first-page":"2363","DOI":"10.1098\/rsta.2000.0653","volume":"358","author":"Herbst","year":"2000","journal-title":"Philos. Trans. R. Soc. London, Ser. A"},{"key":"2023072322472123700_c2","first-page":"2847","volume":"364","author":"Geballe","year":"2006","journal-title":"Philos. Trans. R. Soc. London, Ser. A"},{"key":"2023072322472123700_c3","doi-asserted-by":"crossref","first-page":"1610","DOI":"10.1126\/science.1126279","volume":"312","year":"2006","journal-title":"Science"},{"key":"2023072322472123700_c4","doi-asserted-by":"publisher","first-page":"891","DOI":"10.1063\/1.450534","volume":"84","year":"1986","journal-title":"J. Chem. Phys."},{"key":"2023072322472123700_c5","doi-asserted-by":"publisher","first-page":"2231","DOI":"10.1063\/1.467663","volume":"101","year":"1994","journal-title":"J. Chem. Phys."},{"key":"2023072322472123700_c6","doi-asserted-by":"publisher","first-page":"2831","DOI":"10.1063\/1.475702","volume":"108","year":"1998","journal-title":"J. Chem. Phys."},{"key":"2023072322472123700_c7","doi-asserted-by":"crossref","first-page":"753","DOI":"10.1080\/00268978200100591","volume":"45","year":"1982","journal-title":"Mol. Phys."},{"key":"2023072322472123700_c8","doi-asserted-by":"publisher","first-page":"3909","DOI":"10.1063\/1.439673","volume":"72","year":"1980","journal-title":"J. Chem. Phys."},{"key":"2023072322472123700_c9","volume-title":"Molecular Potential Energy Functions","year":"1984"},{"key":"2023072322472123700_c10","doi-asserted-by":"publisher","first-page":"107","DOI":"10.1016\/S0009-2614(97)00596-4","volume":"273","year":"1997","journal-title":"Chem. Phys. Lett."},{"key":"2023072322472123700_c11","doi-asserted-by":"publisher","first-page":"261","DOI":"10.1080\/002689700162540","volume":"98","year":"2000","journal-title":"Mol. Phys."},{"key":"2023072322472123700_c12","doi-asserted-by":"publisher","first-page":"1240","DOI":"10.1063\/1.480539","volume":"112","year":"2000","journal-title":"J. Chem. Phys."},{"key":"2023072322472123700_c13","doi-asserted-by":"publisher","first-page":"115","DOI":"10.1080\/00268970500399648","volume":"104","year":"2006","journal-title":"Mol. Phys."},{"key":"2023072322472123700_c14","doi-asserted-by":"publisher","first-page":"4234","DOI":"10.1063\/1.1674665","volume":"54","year":"1971","journal-title":"J. Chem. Phys."},{"key":"2023072322472123700_c15","doi-asserted-by":"publisher","first-page":"1286","DOI":"10.1063\/1.1680181","volume":"59","year":"1973","journal-title":"J. Chem. Phys."},{"key":"2023072322472123700_c16","doi-asserted-by":"publisher","first-page":"1934","DOI":"10.1063\/1.1682194","volume":"61","year":"1974","journal-title":"J. Chem. Phys."},{"key":"2023072322472123700_c17","doi-asserted-by":"publisher","first-page":"2235","DOI":"10.1063\/1.455066","volume":"89","year":"1988","journal-title":"J. Chem. Phys."},{"key":"2023072322472123700_c18","doi-asserted-by":"publisher","first-page":"2109","DOI":"10.1063\/1.469686","volume":"103","year":"1995","journal-title":"J. Chem. Phys."},{"key":"2023072322472123700_c19","doi-asserted-by":"publisher","first-page":"1183","DOI":"10.1103\/PhysRevLett.86.1183","volume":"86","year":"2001","journal-title":"Phys. Rev. Lett."},{"key":"2023072322472123700_c20","doi-asserted-by":"publisher","first-page":"2182","DOI":"10.1063\/1.1336566","volume":"114","year":"2001","journal-title":"J. Chem. Phys."},{"key":"2023072322472123700_c21","doi-asserted-by":"crossref","first-page":"285","DOI":"10.1016\/j.chemphys.2004.03.023","volume":"308","year":"2005","journal-title":"Chem. Phys."},{"key":"2023072322472123700_c22","doi-asserted-by":"publisher","first-page":"6012","DOI":"10.1039\/b206379b","volume":"4","year":"2002","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2023072322472123700_c23","doi-asserted-by":"crossref","first-page":"3307","DOI":"10.1021\/jp0448301","volume":"109","year":"2005","journal-title":"J. Phys. Chem. A"},{"key":"2023072322472123700_c24","doi-asserted-by":"crossref","first-page":"163","DOI":"10.1016\/S0022-2852(03)00229-7","volume":"221","year":"2003","journal-title":"J. Mol. Spectrosc."},{"key":"2023072322472123700_c25","doi-asserted-by":"publisher","first-page":"3544","DOI":"10.1021\/ja00905a003","volume":"85","year":"1963","journal-title":"J. Am. Chem. Soc."},{"key":"2023072322472123700_c26","doi-asserted-by":"publisher","first-page":"4297","DOI":"10.1063\/1.1674676","volume":"54","year":"1971","journal-title":"J. Chem. Phys."},{"key":"2023072322472123700_c27","doi-asserted-by":"publisher","first-page":"654","DOI":"10.1063\/1.1418252","volume":"116","year":"2002","journal-title":"J. Chem. Phys."},{"key":"2023072322472123700_c28","volume-title":"Conical Intersections: Electronic Structure, Dynamics and Spectroscopy","author":"Yarkony","year":"2004"},{"key":"2023072322472123700_c29","doi-asserted-by":"publisher","first-page":"288","DOI":"10.1063\/1.441835","volume":"75","year":"1981","journal-title":"J. Chem. Phys."},{"key":"2023072322472123700_c30","first-page":"497","volume":"95","year":"1995","journal-title":"Mol. Phys."},{"key":"2023072322472123700_c31","doi-asserted-by":"publisher","first-page":"2596","DOI":"10.1063\/1.1586911","volume":"119","year":"2003","journal-title":"J. Chem. Phys."},{"key":"2023072322472123700_c32","doi-asserted-by":"publisher","first-page":"563","DOI":"10.1002\/qua.560320503","volume":"32","year":"1987","journal-title":"Int. J. Quantum Chem."},{"key":"2023072322472123700_c33","doi-asserted-by":"publisher","first-page":"2156","DOI":"10.1103\/PhysRevA.10.2156","volume":"10","year":"1974","journal-title":"Phys. Rev. A"},{"key":"2023072322472123700_c34","doi-asserted-by":"crossref","first-page":"5923","DOI":"10.1021\/jp0101460","volume":"105","year":"2001","journal-title":"J. Phys. Chem. A"},{"key":"2023072322472123700_c35","volume-title":"The Classical Theory of Groups","year":"1946"},{"key":"2023072322472123700_c36","first-page":"440","volume":"45","year":"1982","journal-title":"Chem. Phys. Lett."},{"key":"2023072322472123700_c37","doi-asserted-by":"publisher","first-page":"2637","DOI":"10.1063\/1.1535437","volume":"118","year":"2003","journal-title":"J. Chem. Phys."},{"key":"2023072322472123700_c38","doi-asserted-by":"publisher","first-page":"1851","DOI":"10.1063\/1.465303","volume":"99","year":"1993","journal-title":"J. Chem. Phys."},{"key":"2023072322472123700_c39","doi-asserted-by":"publisher","first-page":"1792","DOI":"10.1063\/1.469753","volume":"103","year":"1995","journal-title":"J. Chem. Phys."},{"key":"2023072322472123700_c40","doi-asserted-by":"publisher","first-page":"145","DOI":"10.1080\/00268977300101461","volume":"26","year":"1972","journal-title":"Mol. Phys."},{"key":"2023072322472123700_c41","doi-asserted-by":"publisher","first-page":"941","DOI":"10.1039\/ft9928800941","volume":"88","year":"1992","journal-title":"J. Chem. Soc., Faraday Trans."},{"key":"2023072322472123700_c42","doi-asserted-by":"publisher","first-page":"3524","DOI":"10.1063\/1.473005","volume":"105","year":"1996","journal-title":"J. Chem. Phys."},{"key":"2023072322472123700_c43","doi-asserted-by":"crossref","first-page":"527","DOI":"10.1080\/00268978700100341","volume":"60","year":"1987","journal-title":"Mol. Phys."},{"key":"2023072322472123700_c44","first-page":"113","volume":"1","year":"1973","journal-title":"Mol. Spectrosc. (Chem. Soc., London)"},{"key":"2023072322472123700_c45","doi-asserted-by":"publisher","first-page":"867","DOI":"10.1063\/1.474385","volume":"107","year":"1997","journal-title":"J. Chem. Phys."},{"key":"2023072322472123700_c46","doi-asserted-by":"publisher","first-page":"3004","DOI":"10.1063\/1.1697265","volume":"43","year":"1965","journal-title":"J. Chem. Phys."},{"key":"2023072322472123700_c47","doi-asserted-by":"publisher","first-page":"1007","DOI":"10.1063\/1.456153","volume":"90","year":"1989","journal-title":"J. Chem. Phys."},{"key":"2023072322472123700_c48","doi-asserted-by":"publisher","first-page":"1103","DOI":"10.1063\/1.1664683","volume":"9","year":"1968","journal-title":"J. Math. Phys."},{"key":"2023072322472123700_c49","doi-asserted-by":"publisher","first-page":"5051","DOI":"10.1063\/1.439983","volume":"73","year":"1980","journal-title":"J. Chem. Phys."},{"key":"2023072322472123700_c50","unstructured":"See EPAPS Document No. E-JCPSA6-126-311709 for all the numerical data necessary to construct the DMBE potential energy surface. This document can be reached, via a direct link in the articles HTML reference section or via the EPAPS homepage (http:\/\/www.aip.org\/pubservs\/epaps.html)."},{"key":"2023072322472123700_c51","first-page":"2855","volume":"364","year":"2006","journal-title":"Philos. Trans. R. Soc. London, Ser. A"},{"key":"2023072322472123700_c52","doi-asserted-by":"publisher","first-page":"455","DOI":"10.1016\/0009-2614(87)80540-7","volume":"138","year":"1987","journal-title":"Chem. Phys. Lett."},{"key":"2023072322472123700_c53","doi-asserted-by":"publisher","first-page":"175","DOI":"10.1080\/00268970210158687","volume":"101","year":"2003","journal-title":"Mol. 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\/1.2566770\/14893226\/074309_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\/1.2566770\/14893226\/074309_1_online.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,7,23]],"date-time":"2023-07-23T22:47:32Z","timestamp":1690152452000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/126\/7\/074309\/750892\/Accurate-ab-initio-based-multisheeted-double-many"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2007,2,21]]},"references-count":53,"journal-issue":{"issue":"7","published-print":{"date-parts":[[2007,2,21]]}},"URL":"https:\/\/doi.org\/10.1063\/1.2566770","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2007,2,21]]},"published":{"date-parts":[[2007,2,21]]},"article-number":"074309"}}