{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,2]],"date-time":"2025-11-02T19:59:00Z","timestamp":1762113540625,"version":"3.41.2"},"reference-count":136,"publisher":"AIP Publishing","issue":"7","funder":[{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia (Portuguese Science and Technology Foundation)","doi-asserted-by":"publisher","award":["PEst-OE\/QUI\/UI0313\/2014","PTDC\/AAG-MAA\/4657\/2012","PTDC\/CEQ- COM3249\/2012"],"award-info":[{"award-number":["PEst-OE\/QUI\/UI0313\/2014","PTDC\/AAG-MAA\/4657\/2012","PTDC\/CEQ- COM3249\/2012"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2015,8,21]]},"abstract":"<jats:p>A fully ab initio-based potential energy surface is first reported for the ground electronic state of the C3 radical using the double many-body expansion (DMBE) method. The DMBE form so obtained mimics the full set of energies calculated at the multireference configuration interaction level of theory with chemical accuracy. To account for the incompleteness of the one- and N-electron bases, the calculated external correlation energies have been scaled prior to the fitting procedure via DMBE-scaled external correlation method. Furthermore, the novel potential energy surface reproduces accurately dissociation energies, diatomic potentials, long-range interactions at all asymptotic channels, and the correct topological behavior at the region of 4 conical intersections with the partner state of the same symmetry near equilateral triangular geometries due to combined Jahn-Teller (E\u2032 \u2297 e\u2032) plus pseudo-Jahn-Teller [(E\u2032+A1\u2032)\u2297e\u2032] interactions. Rovibrational calculations have also been performed, unveiling a good match of the vibrational spectrum of C3 for 53 calculated levels. The present DMBE form is, therefore, commended for both spectroscopic and reaction dynamics studies, some also performed in the present work.<\/jats:p>","DOI":"10.1063\/1.4928434","type":"journal-article","created":{"date-parts":[[2015,8,19]],"date-time":"2015-08-19T00:30:24Z","timestamp":1439944224000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":20,"title":["Accurate <i>ab initio<\/i>-based double many-body expansion potential energy surface for the adiabatic ground-state of the C3 radical including combined Jahn-Teller plus pseudo-Jahn-Teller interactions"],"prefix":"10.1063","volume":"143","author":[{"given":"C. M. R.","family":"Rocha","sequence":"first","affiliation":[{"name":"Universidade de Coimbra Departamento de Qu\u00edmica, and Centro de Qu\u00edmica, , 3004-535 Coimbra, Portugal"}]},{"given":"A. J. C.","family":"Varandas","sequence":"additional","affiliation":[{"name":"Universidade de Coimbra Departamento de Qu\u00edmica, and Centro de Qu\u00edmica, , 3004-535 Coimbra, Portugal"}]}],"member":"317","published-online":{"date-parts":[[2015,8,18]]},"reference":[{"key":"2023062602361760200_c1","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1098\/rspl.1881.0060","volume":"33","year":"1881","journal-title":"Proc. R. Soc. London"},{"key":"2023062602361760200_c2","doi-asserted-by":"publisher","first-page":"1713","DOI":"10.1021\/cr00098a005","volume":"89","year":"1989","journal-title":"Chem. Rev."},{"key":"2023062602361760200_c3","doi-asserted-by":"publisher","first-page":"314","DOI":"10.1086\/144464","volume":"96","year":"1942","journal-title":"Astrophys. J."},{"key":"2023062602361760200_c4","doi-asserted-by":"publisher","first-page":"446","DOI":"10.1086\/145486","volume":"114","year":"1951","journal-title":"Astrophys. J."},{"key":"2023062602361760200_c5","doi-asserted-by":"publisher","first-page":"113","DOI":"10.1039\/df9633500113","volume":"35","year":"1963","journal-title":"Discuss. Faraday Soc."},{"key":"2023062602361760200_c6","doi-asserted-by":"publisher","first-page":"45","DOI":"10.1086\/148262","volume":"142","year":"1965","journal-title":"Astrophys. J."},{"key":"2023062602361760200_c7","doi-asserted-by":"publisher","first-page":"823","DOI":"10.1086\/344726","volume":"582","year":"2003","journal-title":"Astrophys. J."},{"key":"2023062602361760200_c8","doi-asserted-by":"publisher","first-page":"235","DOI":"10.1086\/377305","volume":"595","year":"2003","journal-title":"Astrophys. J."},{"key":"2023062602361760200_c9","doi-asserted-by":"publisher","first-page":"1319","DOI":"10.1126\/science.241.4871.1319","volume":"241","year":"1988","journal-title":"Science"},{"key":"2023062602361760200_c10","doi-asserted-by":"publisher","first-page":"L199","DOI":"10.1086\/312668","volume":"534","year":"2000","journal-title":"Astrophys. J., Lett."},{"key":"2023062602361760200_c11","doi-asserted-by":"publisher","first-page":"L13","DOI":"10.1051\/0004-6361\/201015095","volume":"521","year":"2010","journal-title":"Astron. Astrophys."},{"key":"2023062602361760200_c12","doi-asserted-by":"publisher","first-page":"723","DOI":"10.1093\/mnras\/201.3.723","volume":"201","year":"1982","journal-title":"Mon. Not. R. Astron. Soc."},{"key":"2023062602361760200_c13","doi-asserted-by":"publisher","first-page":"267","DOI":"10.1086\/320668","volume":"553","year":"2001","journal-title":"Astrophys. J."},{"key":"2023062602361760200_c14","doi-asserted-by":"publisher","first-page":"629","DOI":"10.1051\/0004-6361:20020067","volume":"384","year":"2002","journal-title":"Astron. Astrophys."},{"key":"2023062602361760200_c15","doi-asserted-by":"publisher","first-page":"A61","DOI":"10.1051\/0004-6361\/201219143","volume":"565","year":"2014","journal-title":"Astron. Astrophys."},{"key":"2023062602361760200_c16","doi-asserted-by":"publisher","first-page":"139","DOI":"10.1016\/j.ijms.2004.10.015","volume":"240","year":"2005","journal-title":"Int. J. Mass Spectrom."},{"key":"2023062602361760200_c17","doi-asserted-by":"publisher","first-page":"044308","DOI":"10.1063\/1.4890729","volume":"141","year":"2014","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c18","doi-asserted-by":"publisher","first-page":"084316","DOI":"10.1063\/1.4866839","volume":"140","year":"2014","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c19","doi-asserted-by":"publisher","first-page":"2313","DOI":"10.1021\/cr970086n","volume":"98","year":"1998","journal-title":"Chem. Rev."},{"key":"2023062602361760200_c20","doi-asserted-by":"publisher","first-page":"51","DOI":"10.1039\/b101967h","volume":"119","year":"2002","journal-title":"Faraday Discuss."},{"key":"2023062602361760200_c21","doi-asserted-by":"publisher","first-page":"139","DOI":"10.1016\/S0009-2614(02)00781-9","volume":"360","year":"2002","journal-title":"Chem. Phys. Lett."},{"key":"2023062602361760200_c22","doi-asserted-by":"publisher","first-page":"1508","DOI":"10.1126\/science.274.5292.1508","volume":"274","year":"1996","journal-title":"Science"},{"key":"2023062602361760200_c23","doi-asserted-by":"publisher","first-page":"5767","DOI":"10.1063\/1.1786291","volume":"121","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c24","doi-asserted-by":"publisher","first-page":"3884","DOI":"10.1021\/ja00088a025","volume":"116","year":"1994","journal-title":"J. Am. Chem. Soc."},{"key":"2023062602361760200_c25","doi-asserted-by":"publisher","first-page":"4032","DOI":"10.1364\/AO.46.004032","volume":"46","year":"2007","journal-title":"Appl. Opt."},{"key":"2023062602361760200_c26","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1016\/j.apsusc.2012.10.105","volume":"278","year":"2013","journal-title":"Appl. Surf. Sci."},{"key":"2023062602361760200_c27","doi-asserted-by":"publisher","first-page":"21","DOI":"10.1111\/j.1365-2966.2012.21440.x","volume":"425","year":"2012","journal-title":"Mon. Not. R. Astron. Soc."},{"key":"2023062602361760200_c28","doi-asserted-by":"publisher","first-page":"56","DOI":"10.1016\/j.jms.2010.06.010","volume":"263","year":"2010","journal-title":"J. Mol. Spectrosc."},{"key":"2023062602361760200_c29","doi-asserted-by":"publisher","first-page":"3332","DOI":"10.1021\/jp3119204","volume":"117","year":"2013","journal-title":"J. Phys. Chem. A"},{"key":"2023062602361760200_c30","doi-asserted-by":"publisher","first-page":"154203","DOI":"10.1063\/1.4825198","volume":"139","year":"2013","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c31","doi-asserted-by":"publisher","first-page":"110","DOI":"10.1016\/0022-2852(80)90332-X","volume":"81","year":"1980","journal-title":"J. Mol. Spectrosc."},{"key":"2023062602361760200_c32","doi-asserted-by":"publisher","first-page":"191","DOI":"10.1016\/0022-2852(84)90276-5","volume":"107","year":"1984","journal-title":"J. Mol. Spectrosc."},{"key":"2023062602361760200_c33","doi-asserted-by":"publisher","first-page":"1209","DOI":"10.1135\/cccc19891209","volume":"54","year":"1989","journal-title":"Collect. Czech. Chem. Commun."},{"key":"2023062602361760200_c34","doi-asserted-by":"publisher","first-page":"554","DOI":"10.1086\/167729","volume":"343","year":"1989","journal-title":"Astrophys. J."},{"key":"2023062602361760200_c35","doi-asserted-by":"publisher","first-page":"3399","DOI":"10.1063\/1.462976","volume":"97","year":"1992","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c36","doi-asserted-by":"publisher","first-page":"129","DOI":"10.1006\/jmsp.1996.7257","volume":"183","year":"1997","journal-title":"J. Mol. Spectrosc."},{"key":"2023062602361760200_c37","doi-asserted-by":"publisher","first-page":"5891","DOI":"10.1063\/1.467305","volume":"101","year":"1994","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c38","doi-asserted-by":"publisher","first-page":"65","DOI":"10.1016\/S0009-2614(99)00861-1","volume":"312","year":"1999","journal-title":"Chem. Phys. Lett."},{"key":"2023062602361760200_c39","doi-asserted-by":"publisher","first-page":"10041","DOI":"10.1063\/1.1806820","volume":"121","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c40","doi-asserted-by":"publisher","first-page":"224307","DOI":"10.1063\/1.2399528","volume":"125","year":"2006","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c41","doi-asserted-by":"publisher","first-page":"6351","DOI":"10.1021\/jp412048w","volume":"118","year":"2014","journal-title":"J. Phys. Chem. A"},{"volume-title":"Molecular Potential Energy Functions","year":"1984","key":"2023062602361760200_c42"},{"key":"2023062602361760200_c43","doi-asserted-by":"publisher","first-page":"346","DOI":"10.1016\/S0009-2614(90)87125-B","volume":"172","year":"1990","journal-title":"Chem. Phys. Lett."},{"key":"2023062602361760200_c44","doi-asserted-by":"publisher","first-page":"379","DOI":"10.1016\/0022-2852(83)90143-1","volume":"101","year":"1983","journal-title":"J. Mol. Spectrosc."},{"key":"2023062602361760200_c45","doi-asserted-by":"publisher","first-page":"1953","DOI":"10.1063\/1.457054","volume":"91","year":"1989","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c46","doi-asserted-by":"publisher","first-page":"478","DOI":"10.1016\/0022-2852(88)90164-6","volume":"128","year":"1988","journal-title":"J. Mol. Spectrosc."},{"key":"2023062602361760200_c47","doi-asserted-by":"publisher","first-page":"108","DOI":"10.1021\/cr200137a","volume":"112","year":"2012","journal-title":"Chem. Rev."},{"key":"2023062602361760200_c48","doi-asserted-by":"publisher","first-page":"479","DOI":"10.1016\/S0009-2614(89)87395-6","volume":"157","year":"1989","journal-title":"Chem. Phys. Lett."},{"key":"2023062602361760200_c49","doi-asserted-by":"publisher","first-page":"74","DOI":"10.1016\/0022-2852(91)90352-B","volume":"145","year":"1991","journal-title":"J. Mol. Spectrosc."},{"key":"2023062602361760200_c50","doi-asserted-by":"publisher","first-page":"1007","DOI":"10.1063\/1.456153","volume":"90","year":"1989","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c51","first-page":"410","volume":"21","year":"1933","journal-title":"Z. Phys. Chem. B"},{"key":"2023062602361760200_c52","doi-asserted-by":"publisher","first-page":"172","DOI":"10.1007\/BF01350054","volume":"92","year":"1934","journal-title":"Z. Phys."},{"key":"2023062602361760200_c53","doi-asserted-by":"publisher","first-page":"95","DOI":"10.1080\/00268978000101321","volume":"40","year":"1980","journal-title":"Mol. Phys."},{"key":"2023062602361760200_c54","doi-asserted-by":"publisher","first-page":"547","DOI":"10.1016\/0009-2614(81)85075-0","volume":"80","year":"1981","journal-title":"Chem. Phys. Lett."},{"key":"2023062602361760200_c55","doi-asserted-by":"publisher","first-page":"5075","DOI":"10.1063\/1.1676990","volume":"56","year":"1972","journal-title":"J. Chem. Phys."},{"volume-title":"Conical Intersections: Electronic Structure, Dynamics & Spectroscopy","year":"2004","key":"2023062602361760200_c56"},{"key":"2023062602361760200_c57","unstructured":"See supplementary material at http:\/\/dx.doi.org\/10.1063\/1.4928434  for a detailed overview on the C3bending profile inCs symmetry and to access all the parameters necessary to construct the DMBE PES function here reported."},{"key":"2023062602361760200_c58","doi-asserted-by":"publisher","first-page":"92","DOI":"10.1039\/dc9776200092","volume":"62","year":"1977","journal-title":"Faraday Discuss. Chem. Soc."},{"key":"2023062602361760200_c59","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/0009-2614(78)80305-4","volume":"58","year":"1978","journal-title":"Chem. Phys. Lett."},{"key":"2023062602361760200_c60","doi-asserted-by":"publisher","first-page":"411","DOI":"10.1016\/0022-2852(84)90171-1","volume":"106","year":"1984","journal-title":"J. Mol. Spectrosc."},{"key":"2023062602361760200_c61","doi-asserted-by":"publisher","first-page":"95","DOI":"10.1002\/qua.560370108","volume":"37","year":"1990","journal-title":"Int. J. Quantum Chem."},{"key":"2023062602361760200_c62","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":"2023062602361760200_c63","doi-asserted-by":"publisher","first-page":"255","DOI":"10.1002\/9780470141236.ch2","volume":"74","year":"1988","journal-title":"Adv. Chem. Phys."},{"key":"2023062602361760200_c64","doi-asserted-by":"publisher","first-page":"497","DOI":"10.1080\/00268979500101271","volume":"85","year":"1995","journal-title":"Mol. Phys."},{"key":"2023062602361760200_c65","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1007\/978-3-642-57051-3","volume-title":"Reaction and Molecular Dynamics","author":"Lagan\u00e0","year":"2000"},{"key":"2023062602361760200_c66","doi-asserted-by":"crossref","first-page":"205","DOI":"10.1142\/5406","volume-title":"Conical Intersections: Electronic Structure, Dynamics & Spectroscopy","author":"Domcke","year":"2004"},{"key":"2023062602361760200_c67","doi-asserted-by":"publisher","first-page":"054120","DOI":"10.1063\/1.4788912","volume":"138","year":"2013","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c68","doi-asserted-by":"publisher","first-page":"10127","DOI":"10.1021\/jp5087027","volume":"118","year":"2014","journal-title":"J. Phys. Chem. A"},{"key":"2023062602361760200_c69","doi-asserted-by":"publisher","first-page":"2637","DOI":"10.1063\/1.1535437","volume":"118","year":"2003","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c70","doi-asserted-by":"publisher","first-page":"253","DOI":"10.1063\/1.1630023","volume":"120","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c71","doi-asserted-by":"publisher","first-page":"285","DOI":"10.1016\/j.chemphys.2004.03.023","volume":"308","year":"2005","journal-title":"Chem. Phys."},{"key":"2023062602361760200_c72","doi-asserted-by":"publisher","first-page":"12390","DOI":"10.1021\/jp2073396","volume":"115","year":"2011","journal-title":"J. Phys. Chem. A"},{"key":"2023062602361760200_c73","doi-asserted-by":"publisher","first-page":"6796","DOI":"10.1063\/1.462569","volume":"96","year":"1992","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c74"},{"key":"2023062602361760200_c75","doi-asserted-by":"publisher","first-page":"428","DOI":"10.1021\/ct200773b","volume":"8","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"2023062602361760200_c76","doi-asserted-by":"publisher","first-page":"859","DOI":"10.1007\/BF01400247","volume":"51","year":"1928","journal-title":"Z. Phys."},{"volume-title":"Molecular Spectra and Molecular Structure III. Electronic Spectra and Electronic Structure of Polyatomic Molecules","year":"1966","key":"2023062602361760200_c77"},{"volume-title":"Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules","year":"1979","key":"2023062602361760200_c78"},{"key":"2023062602361760200_c79","doi-asserted-by":"publisher","first-page":"263","DOI":"10.1016\/1010-6030(92)80001-C","volume":"66","year":"1992","journal-title":"J. Photochem. Photobiol., A"},{"key":"2023062602361760200_c80","doi-asserted-by":"publisher","first-page":"159","DOI":"10.1016\/S0166-1280(00)00442-5","volume":"531","year":"2000","journal-title":"J. Mol. Struct.: THEOCHEM"},{"key":"2023062602361760200_c81"},{"key":"2023062602361760200_c82","doi-asserted-by":"publisher","first-page":"220","DOI":"10.1098\/rspa.1937.0142","volume":"161","year":"1937","journal-title":"Proc. R. Soc. A"},{"key":"2023062602361760200_c83","doi-asserted-by":"publisher","first-page":"139","DOI":"10.1016\/j.cplett.2010.01.032","volume":"487","year":"2010","journal-title":"Chem. Phys. Lett."},{"key":"2023062602361760200_c84","doi-asserted-by":"publisher","first-page":"1351","DOI":"10.1021\/cr300279n","volume":"113","year":"2013","journal-title":"Chem. Rev."},{"key":"2023062602361760200_c85","doi-asserted-by":"publisher","first-page":"104102","DOI":"10.1063\/1.2346682","volume":"125","year":"2006","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c86","doi-asserted-by":"publisher","first-page":"124113","DOI":"10.1063\/1.2710255","volume":"126","year":"2007","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c87","first-page":"429","volume":"2","year":"1961","journal-title":"Adv. Spectrosc."},{"key":"2023062602361760200_c88","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1098\/rspa.1958.0022","volume":"244","year":"1958","journal-title":"Proc. R. Soc. A"},{"key":"2023062602361760200_c89","doi-asserted-by":"publisher","first-page":"147","DOI":"10.1098\/rspa.1975.0095","volume":"344","year":"1975","journal-title":"Proc. R. Soc. A"},{"key":"2023062602361760200_c90","doi-asserted-by":"publisher","first-page":"45","DOI":"10.1098\/rspa.1984.0023","volume":"392","year":"1984","journal-title":"Proc. R. Soc. A"},{"key":"2023062602361760200_c91","doi-asserted-by":"publisher","first-page":"4379","DOI":"10.1063\/1.456624","volume":"90","year":"1989","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c92","doi-asserted-by":"publisher","first-page":"307","DOI":"10.1016\/0009-2614(85)85234-9","volume":"117","year":"1985","journal-title":"Chem. Phys. Lett."},{"key":"2023062602361760200_c93","doi-asserted-by":"publisher","first-page":"262","DOI":"10.1063\/1.469399","volume":"102","year":"1995","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c94","doi-asserted-by":"publisher","first-page":"425","DOI":"10.1016\/0009-2614(91)90276-F","volume":"178","year":"1991","journal-title":"Chem. Phys. Lett."},{"key":"2023062602361760200_c95","doi-asserted-by":"publisher","first-page":"305","DOI":"10.1016\/0022-4073(70)90097-X","volume":"10","year":"1970","journal-title":"J. Quant. Spectrosc. Radiat. Transfer"},{"key":"2023062602361760200_c96","doi-asserted-by":"publisher","first-page":"404","DOI":"10.1007\/s00214-006-0092-6","volume":"116","year":"2006","journal-title":"Theor. Chem. Acc."},{"key":"2023062602361760200_c97","doi-asserted-by":"publisher","first-page":"14424","DOI":"10.1021\/jp903719h","volume":"113","year":"2009","journal-title":"J. Phys. Chem. A"},{"key":"2023062602361760200_c98","doi-asserted-by":"publisher","first-page":"1415","DOI":"10.1021\/jp512671q","volume":"119","year":"2015","journal-title":"J. Phys. Chem. A"},{"key":"2023062602361760200_c99","doi-asserted-by":"publisher","first-page":"941","DOI":"10.1039\/ft9928800941","volume":"88","year":"1992","journal-title":"J. Chem. Soc., Faraday Trans."},{"key":"2023062602361760200_c100","doi-asserted-by":"publisher","first-page":"527","DOI":"10.1080\/00268978700100341","volume":"60","year":"1987","journal-title":"Mol. Phys."},{"key":"2023062602361760200_c101","doi-asserted-by":"publisher","first-page":"311","DOI":"10.1016\/0092-640X(73)90020-X","volume":"12","year":"1973","journal-title":"At. Data Nucl. Data Tables"},{"key":"2023062602361760200_c102","doi-asserted-by":"publisher","first-page":"234103","DOI":"10.1063\/1.3036115","volume":"129","year":"2008","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c103","doi-asserted-by":"publisher","first-page":"315","DOI":"10.1016\/j.cplett.2009.02.028","volume":"471","year":"2009","journal-title":"Chem. Phys. Lett."},{"key":"2023062602361760200_c104","doi-asserted-by":"publisher","first-page":"4960","DOI":"10.1063\/1.431241","volume":"63","year":"1975","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c105","doi-asserted-by":"publisher","first-page":"2366","DOI":"10.1063\/1.1732890","volume":"36","year":"1962","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c106"},{"key":"2023062602361760200_c107","doi-asserted-by":"publisher","first-page":"11","DOI":"10.1016\/j.jqsrt.2013.02.025","volume":"124","year":"2013","journal-title":"J. Quant. Spectrosc. Radiat. Transfer"},{"key":"2023062602361760200_c108","doi-asserted-by":"publisher","first-page":"6073","DOI":"10.1063\/1.462649","volume":"96","year":"1992","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c109","doi-asserted-by":"publisher","first-page":"977","DOI":"10.1080\/00268970802708959","volume":"107","year":"2009","journal-title":"Mol. Phys."},{"key":"2023062602361760200_c110","doi-asserted-by":"publisher","first-page":"084302","DOI":"10.1063\/1.2436879","volume":"126","year":"2007","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c111","doi-asserted-by":"publisher","first-page":"90","DOI":"10.1021\/ct4006773","volume":"10","year":"2014","journal-title":"J. Chem. Theory Comput."},{"key":"2023062602361760200_c112","doi-asserted-by":"publisher","first-page":"3524","DOI":"10.1063\/1.473005","volume":"105","year":"1996","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c113","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":"2023062602361760200_c114","doi-asserted-by":"publisher","first-page":"485","DOI":"10.1021\/jp051434p","volume":"110","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"2023062602361760200_c115","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1039\/9781847556684-00113","volume-title":"Molecular Spectroscopy","author":"Barrow","year":"1973"},{"key":"2023062602361760200_c116","doi-asserted-by":"publisher","first-page":"66","DOI":"10.1016\/0009-2614(95)00936-X","volume":"245","year":"1995","journal-title":"Chem. Phys. Lett."},{"key":"2023062602361760200_c117","doi-asserted-by":"publisher","first-page":"623","DOI":"10.1080\/00268979000102631","volume":"70","year":"1990","journal-title":"Mol. Phys."},{"key":"2023062602361760200_c118","first-page":"3","volume-title":"Dynamical Processes in Molecular Physics","author":"Delgado-Barrio","year":"1993"},{"key":"2023062602361760200_c119","doi-asserted-by":"publisher","first-page":"440","DOI":"10.1016\/0009-2614(81)80381-8","volume":"84","year":"1981","journal-title":"Chem. Phys. Lett."},{"key":"2023062602361760200_c120","doi-asserted-by":"publisher","first-page":"6258","DOI":"10.1063\/1.452463","volume":"86","year":"1987","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c121","doi-asserted-by":"publisher","first-page":"330","DOI":"10.1007\/s00214-005-0028-6","volume":"115","year":"2006","journal-title":"Theor. Chem. Acc."},{"key":"2023062602361760200_c122","doi-asserted-by":"publisher","first-page":"244105","DOI":"10.1063\/1.2741259","volume":"126","year":"2007","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c123","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":"2023062602361760200_c124","doi-asserted-by":"publisher","first-page":"151","DOI":"10.1016\/0009-2614(81)85618-7","volume":"77","year":"1981","journal-title":"Chem. Phys. Lett."},{"key":"2023062602361760200_c125","doi-asserted-by":"publisher","first-page":"3786","DOI":"10.1063\/1.437929","volume":"70","year":"1979","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c126","doi-asserted-by":"publisher","first-page":"469","DOI":"10.1146\/annurev.pc.40.100189.002345","volume":"40","year":"1989","journal-title":"Annu. Rev. Phys. Chem."},{"key":"2023062602361760200_c127","doi-asserted-by":"crossref","first-page":"263","DOI":"10.1002\/9780470141731.ch4","article-title":"Discrete-variable representations and their utilization","volume-title":"Advances in Chemical Physics","year":"2007"},{"key":"2023062602361760200_c128","doi-asserted-by":"publisher","first-page":"85","DOI":"10.1016\/j.cpc.2003.10.003","volume":"163","year":"2004","journal-title":"Comput. Phys. Commun."},{"key":"2023062602361760200_c129","first-page":"551","article-title":"High accuracy rotation-vibration calculations on small molecules","volume-title":"Handbook of High-resolution Spectroscopy","year":"2011"},{"key":"2023062602361760200_c130","doi-asserted-by":"publisher","first-page":"133001","DOI":"10.1088\/0953-4075\/43\/13\/133001","volume":"43","year":"2010","journal-title":"J. Phys. B"},{"key":"2023062602361760200_c131","doi-asserted-by":"publisher","first-page":"1053","DOI":"10.1080\/00268978600101801","volume":"58","year":"1986","journal-title":"Mol. Phys."},{"key":"2023062602361760200_c132","doi-asserted-by":"publisher","first-page":"5056","DOI":"10.1063\/1.478404","volume":"110","year":"1999","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c133","doi-asserted-by":"publisher","first-page":"629","DOI":"10.1016\/s1386-1425(01)00661-8","volume":"58","year":"2002","journal-title":"Spectrochim. Acta A. Mol. Biomol. Spectrosc."},{"key":"2023062602361760200_c134","doi-asserted-by":"publisher","first-page":"425","DOI":"10.1016\/j.cplett.2006.04.084","volume":"424","year":"2006","journal-title":"Chem. Phys. Lett."},{"key":"2023062602361760200_c135","doi-asserted-by":"publisher","first-page":"867","DOI":"10.1063\/1.474385","volume":"107","year":"1997","journal-title":"J. Chem. Phys."},{"key":"2023062602361760200_c136","doi-asserted-by":"publisher","first-page":"7623","DOI":"10.1063\/1.476197","volume":"108","year":"1998","journal-title":"J. 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\/1.4928434\/15498894\/074302_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\/1.4928434\/15498894\/074302_1_online.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,6,26]],"date-time":"2023-06-26T02:36:29Z","timestamp":1687746989000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/143\/7\/074302\/194542\/Accurate-ab-initio-based-double-many-body"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2015,8,18]]},"references-count":136,"journal-issue":{"issue":"7","published-print":{"date-parts":[[2015,8,21]]}},"URL":"https:\/\/doi.org\/10.1063\/1.4928434","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"type":"print","value":"0021-9606"},{"type":"electronic","value":"1089-7690"}],"subject":[],"published-other":{"date-parts":[[2015,8,21]]},"published":{"date-parts":[[2015,8,18]]},"article-number":"074302"}}