{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,24]],"date-time":"2026-03-24T08:37:55Z","timestamp":1774341475803,"version":"3.50.1"},"reference-count":65,"publisher":"American Chemical Society (ACS)","issue":"21","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. A"],"published-print":{"date-parts":[[2001,5,1]]},"DOI":"10.1021\/jp0043928","type":"journal-article","created":{"date-parts":[[2002,7,26]],"date-time":"2002-07-26T04:58:40Z","timestamp":1027659520000},"page":"5272-5279","source":"Crossref","is-referenced-by-count":16,"title":["Calculation of the Rovibrational Partition Function Using Classical Methods with Quantum Corrections"],"prefix":"10.1021","volume":"105","author":[{"given":"Frederico V.","family":"Prudente","sequence":"first","affiliation":[{"name":"Departamento de Qu\u00edmica, Universidade de Coimbra, P-3049 Coimbra Codex, Portugal"}]},{"given":"Antonio","family":"Riganelli","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica, Universidade de Coimbra, P-3049 Coimbra Codex, Portugal"}]},{"given":"Ant\u00f3nio J. C.","family":"Varandas","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica, Universidade de Coimbra, P-3049 Coimbra Codex, Portugal"}]}],"member":"316","published-online":{"date-parts":[[2001,5,4]]},"reference":[{"key":"jp0043928b00001\/jp0043928b00001_1","volume-title":"Statistical Mechanics","author":"McQuarrie D. A.","year":"1976"},{"key":"jp0043928b00002\/jp0043928b00002_1","volume-title":"Gas-Phase Reaction Rate Theory","author":"Johnston H. S.","year":"1966"},{"key":"jp0043928b00003\/jp0043928b00003_1","unstructured":"Truhlar, D. G.; Isaacson, A. D.; Garrett, B. G. InTheory of Chemical Reaction; Baer, M., Ed.; CRC:\u2009 Boca Raton, 1985; Part IV, p 65."},{"key":"jp0043928b00004\/jp0043928b00004_1","doi-asserted-by":"crossref","first-page":"469","DOI":"10.1146\/annurev.pc.40.100189.002345","volume":"40","author":"Ba\u010d\u00edc Z.","year":"1989","journal-title":"Annu. Rev. Phys. Chem."},{"key":"jp0043928b00005\/jp0043928b00005_1","volume-title":"Theoretical High-Resolution Molecular Spectroscopy","author":"Tennyson","year":"2000"},{"key":"jp0043928b00006\/jp0043928b00006_1","doi-asserted-by":"crossref","unstructured":"Prudente, F. V.; Costa, L. S.; Acioli, P. H.J. Phys. B:\u2009 At. Mol.Opt. Phys.2000,33, R285.","DOI":"10.1088\/0953-4075\/33\/22\/201"},{"key":"jp0043928b00007\/jp0043928b00007_1","doi-asserted-by":"crossref","first-page":"L169","DOI":"10.1086\/309789","volume":"454","author":"Neale L.","year":"1995","journal-title":"Astrophys. J."},{"key":"jp0043928b00008\/jp0043928b00008_1","doi-asserted-by":"crossref","first-page":"7197","DOI":"10.1063\/1.477400","volume":"109","author":"Harris G. J.","year":"1998","journal-title":"J. Chem. Phys."},{"key":"jp0043928b00009\/jp0043928b00009_1","doi-asserted-by":"crossref","first-page":"4618","DOI":"10.1063\/1.473987","volume":"106","author":"Partridge H.","year":"1997","journal-title":"J. Chem. Phys."},{"key":"jp0043928b00010\/jp0043928b00010_1","doi-asserted-by":"crossref","first-page":"6325","DOI":"10.1021\/jp9812583","volume":"102","author":"Koput J.","year":"1998","journal-title":"J. Phys. Chem. A"},{"key":"jp0043928b00011\/jp0043928b00011_1","volume-title":"Statistical Physics","author":"Landau L.","year":"1969"},{"key":"jp0043928b00012\/jp0043928b00012_1","author":"Riganelli A.","journal-title":"J. Phys. Chem. A. Submitted for publication."},{"key":"jp0043928b00013\/jp0043928b00013_1","doi-asserted-by":"crossref","first-page":"4121","DOI":"10.1039\/b001746i","volume":"2","author":"Riganelli A.","year":"2000","journal-title":"Phys. Chem. Chem. Phys."},{"key":"jp0043928b00014\/jp0043928b00014_1","doi-asserted-by":"crossref","first-page":"749","DOI":"10.1103\/PhysRev.40.749","volume":"40","author":"Wigner E.","year":"1932","journal-title":"Phys. Rev."},{"key":"jp0043928b00015\/jp0043928b00015_1","doi-asserted-by":"crossref","first-page":"31","DOI":"10.1103\/PhysRev.44.31","volume":"44","author":"Kirkwood J. G.","year":"1933","journal-title":"Phys. Rev."},{"key":"jp0043928b00016\/jp0043928b00016_1","doi-asserted-by":"crossref","first-page":"1875","DOI":"10.1080\/00268977900102921","volume":"38","author":"Powles J. G.","year":"1979","journal-title":"Mol. Phys."},{"key":"jp0043928b00017\/jp0043928b00017_1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1080\/00268977500101711","volume":"1","author":"Gibson W. G.","year":"1975","journal-title":"Mol. Phys."},{"key":"jp0043928b00018\/jp0043928b00018_1","doi-asserted-by":"crossref","first-page":"1167","DOI":"10.1080\/00268979300100761","volume":"78","author":"Ses\u00e9 L. M.","year":"1993","journal-title":"Mol. Phys."},{"key":"jp0043928b00019\/jp0043928b00019_1","doi-asserted-by":"crossref","first-page":"2523","DOI":"10.1063\/1.447985","volume":"81","author":"Thirumalai D.","year":"1984","journal-title":"J. Chem. Phys."},{"key":"jp0043928b00020\/jp0043928b00020_1","doi-asserted-by":"crossref","first-page":"304","DOI":"10.1016\/S0009-2614(97)00608-8","volume":"273","author":"Witschel W.","year":"1997","journal-title":"Chem. Phys. Lett."},{"key":"jp0043928b00021\/jp0043928b00021_1","doi-asserted-by":"crossref","unstructured":"Taubmann, G.J. Phys. B:\u2009 At. Mol. Opt. Phys.1995,28, 533.","DOI":"10.1088\/0953-4075\/28\/4\/006"},{"key":"jp0043928b00022\/jp0043928b00022_1","doi-asserted-by":"crossref","unstructured":"Taubmann, G.; Witschel, W.; Schoendorff, L.J. Phys. B:\u2009 At. Mol. Opt. Phys.1999,32, 2859.","DOI":"10.1088\/0953-4075\/32\/12\/306"},{"key":"jp0043928b00023\/jp0043928b00023_1","doi-asserted-by":"crossref","first-page":"955","DOI":"10.1063\/1.1748415","volume":"19","author":"Green H. S.","year":"1951","journal-title":"J. Chem. Phys."},{"key":"jp0043928b00024\/jp0043928b00024_1","doi-asserted-by":"crossref","first-page":"28","DOI":"10.1103\/PhysRev.107.28","volume":"107","author":"Oppenheim I.","year":"1957","journal-title":"Phys. Rev."},{"key":"jp0043928b00025\/jp0043928b00025_1","volume-title":"Computer Simulations of Liquids","author":"Allen M. P.","year":"1987"},{"key":"jp0043928b00026\/jp0043928b00026_1","doi-asserted-by":"crossref","first-page":"367","DOI":"10.1103\/RevModPhys.20.367","volume":"20","author":"Feynman R. P.","year":"1948","journal-title":"Rev. Mod. Phys."},{"key":"jp0043928b00027\/jp0043928b00027_1","volume-title":"Quantum Mechanics and Statistical Mechanics","author":"Feynman R. P.","year":"1965"},{"key":"jp0043928b00028\/jp0043928b00028_1","doi-asserted-by":"crossref","first-page":"2880","DOI":"10.1063\/1.438688","volume":"71","author":"Doll J. D.","year":"1979","journal-title":"J. Chem. Phys."},{"key":"jp0043928b00029\/jp0043928b00029_1","doi-asserted-by":"crossref","first-page":"912","DOI":"10.1103\/PhysRevLett.55.912","volume":"55","author":"Giacchetti R.","year":"1985","journal-title":"Phys. Rev. Lett."},{"key":"jp0043928b00030\/jp0043928b00030_1","doi-asserted-by":"crossref","first-page":"7647","DOI":"10.1103\/PhysRevB.33.7647","volume":"33","author":"Giacchetti R.","year":"1986","journal-title":"Phys. Rev. B"},{"key":"jp0043928b00031\/jp0043928b00031_1","doi-asserted-by":"crossref","first-page":"5080","DOI":"10.1103\/PhysRevA.34.5080","volume":"34","author":"Feynman R. P.","year":"1986","journal-title":"Phys. Rev. A"},{"key":"jp0043928b00032\/jp0043928b00032_1","doi-asserted-by":"crossref","first-page":"162","DOI":"10.1016\/0009-2614(87)80323-8","volume":"137","author":"Janke W.","year":"1987","journal-title":"Chem. Phys. Lett."},{"key":"jp0043928b00033\/jp0043928b00033_1","doi-asserted-by":"crossref","first-page":"1167","DOI":"10.1080\/00268979300100761","volume":"78","author":"Ses\u00e9 L. M.","year":"1993","journal-title":"Mol. Phys."},{"key":"jp0043928b00034\/jp0043928b00034_1","doi-asserted-by":"crossref","first-page":"1297","DOI":"10.1080\/00268979400100891","volume":"81","author":"Ses\u00e9 L. M.","year":"1994","journal-title":"Mol. Phys."},{"key":"jp0043928b00035\/jp0043928b00035_1","doi-asserted-by":"crossref","first-page":"4120","DOI":"10.1063\/1.465021","volume":"98","author":"Messina M.","year":"1993","journal-title":"J. Chem. Phys."},{"key":"jp0043928b00036\/jp0043928b00036_1","doi-asserted-by":"crossref","first-page":"3146","DOI":"10.1063\/1.1676560","volume":"55","author":"Miller W. H.","year":"1971","journal-title":"J. Chem. Phys."},{"key":"jp0043928b00037\/jp0043928b00037_1","doi-asserted-by":"crossref","first-page":"298","DOI":"10.1016\/0009-2614(72)85068-1","volume":"13","author":"Hornstein S. M.","year":"1972","journal-title":"Chem. Phys. Lett."},{"key":"jp0043928b00038\/jp0043928b00038_1","doi-asserted-by":"crossref","first-page":"1664","DOI":"10.1063\/1.1679410","volume":"58","author":"Miller W. H.","year":"1973","journal-title":"J. Chem. Phys."},{"key":"jp0043928b00039\/jp0043928b00039_1","doi-asserted-by":"crossref","first-page":"5894","DOI":"10.1063\/1.434796","volume":"67","author":"Stratt R. M.","year":"1977","journal-title":"J. Chem. Phys."},{"key":"jp0043928b00040\/jp0043928b00040_1","doi-asserted-by":"crossref","first-page":"4551","DOI":"10.1063\/1.474817","volume":"107","author":"Fukui K.","year":"1997","journal-title":"J. Chem. Phys."},{"key":"jp0043928b00041\/jp0043928b00041_1","doi-asserted-by":"crossref","first-page":"428","DOI":"10.1063\/1.1723744","volume":"10","author":"Pitzer K. S.","year":"1942","journal-title":"J. Chem. Phys."},{"key":"jp0043928b00042\/jp0043928b00042_1","doi-asserted-by":"crossref","first-page":"4090","DOI":"10.1063\/1.442569","volume":"75","author":"Isaacson A. D.","year":"1981","journal-title":"J. Chem. Phys."},{"key":"jp0043928b00043\/jp0043928b00043_1","doi-asserted-by":"crossref","first-page":"2888","DOI":"10.1063\/1.447038","volume":"80","author":"Isaacson A. D.","year":"1984","journal-title":"J. Chem. Phys."},{"key":"jp0043928b00044\/jp0043928b00044_1","doi-asserted-by":"crossref","first-page":"1516","DOI":"10.1039\/F29747001516","volume":"70","author":"Frankiss S. G.","year":"1974","journal-title":"J. Chem. Soc., Faraday Trans."},{"key":"jp0043928b00045\/jp0043928b00045_1","doi-asserted-by":"crossref","first-page":"4846","DOI":"10.1063\/1.452846","volume":"87","author":"Hui-Yun P.","year":"1987","journal-title":"J. Chem. Phys."},{"key":"jp0043928b00046\/jp0043928b00046_1","doi-asserted-by":"crossref","first-page":"8303","DOI":"10.1021\/jp991494t","volume":"103","author":"Riganelli A.","year":"1999","journal-title":"J. Phys. Chem. A"},{"key":"jp0043928b00047\/jp0043928b00047_1","doi-asserted-by":"crossref","first-page":"3849","DOI":"10.1021\/j100298a025","volume":"91","author":"Barker J. R.","year":"1987","journal-title":"J. Phys. Chem."},{"key":"jp0043928b00048\/jp0043928b00048_1","doi-asserted-by":"crossref","first-page":"941","DOI":"10.1039\/ft9928800941","volume":"88","author":"Varandas A. J. C.","year":"1992","journal-title":"J. Chem. Soc., Faraday Trans. 2"},{"key":"jp0043928b00049\/jp0043928b00049_1","doi-asserted-by":"crossref","first-page":"6241","DOI":"10.1021\/jp994036t","volume":"104","author":"Pe\u00f1a-Gallego A.","year":"2000","journal-title":"J. Phys. Chem. A"},{"key":"jp0043928b00050\/jp0043928b00050_1","doi-asserted-by":"crossref","first-page":"57","DOI":"10.1103\/PhysRev.34.57","volume":"34","author":"Morse P. M.","year":"1929","journal-title":"Phys. Rev."},{"key":"jp0043928b00051\/jp0043928b00051_1","volume-title":"Introduction to Quantum Mechanics","author":"Pauling L.","year":"1935"},{"key":"jp0043928b00052\/jp0043928b00052_1","doi-asserted-by":"crossref","first-page":"61","DOI":"10.1063\/1.1750827","volume":"9","author":"Hulbert H. M.","year":"1941","journal-title":"J. Chem. Phys."},{"key":"jp0043928b00053\/jp0043928b00053_1","doi-asserted-by":"crossref","DOI":"10.1007\/978-1-4757-0961-2","volume-title":"Molecular Spectra and Molecular Structure IV Constants of Diatomic Molecules","author":"Huber K. P.","year":"1979"},{"key":"jp0043928b00054\/jp0043928b00054_1","doi-asserted-by":"crossref","first-page":"593","DOI":"10.1039\/F29868200593","volume":"82","author":"Varandas A. J. C.","year":"1986","journal-title":"J. Chem. Soc., Faraday Trans. 2"},{"key":"jp0043928b00055\/jp0043928b00055_1","doi-asserted-by":"crossref","unstructured":"Baye, D.; Heenen, P. H.J. Phys. A:\u2009 Math. Gen.1986,19, 2041.","DOI":"10.1088\/0305-4470\/19\/11\/013"},{"key":"jp0043928b00056\/jp0043928b00056_1","doi-asserted-by":"crossref","first-page":"200","DOI":"10.1016\/0009-2614(90)80078-R","volume":"173","author":"Muckerman J. T.","year":"1990","journal-title":"Chem. Phys. Lett."},{"key":"jp0043928b00057\/jp0043928b00057_1","doi-asserted-by":"crossref","first-page":"1982","DOI":"10.1063\/1.462100","volume":"96","author":"Colbert D. T.","year":"1992","journal-title":"J. Chem. Phys."},{"key":"jp0043928b00058\/jp0043928b00058_1","doi-asserted-by":"crossref","first-page":"169","DOI":"10.1016\/S0166-1280(96)04832-4","volume":"394","author":"Prudente F. V.","year":"1997","journal-title":"J. Mol. Struct. (THEOCHEM)"},{"key":"jp0043928b00059\/jp0043928b00059_1","first-page":"1136","volume":"255","author":"Haberlandt R. Z.","year":"1974","journal-title":"Phys. Chem."},{"key":"jp0043928b00060\/jp0043928b00060_1","first-page":"24","volume":"14","author":"Singer J. V. L.","year":"1984","journal-title":"CCP5 Quarterly"},{"key":"jp0043928b00061\/jp0043928b00061_1","first-page":"117","volume":"105","author":"Topper R. Q.","year":"1999","journal-title":"Adv. Chem. Phys."},{"key":"jp0043928b00062\/jp0043928b00062_1","doi-asserted-by":"crossref","first-page":"446","DOI":"10.1016\/S0010-4655(00)00052-7","volume":"128","author":"Srinivasan J.","year":"2000","journal-title":"Comput. Phys. Commun."},{"key":"jp0043928b00063\/jp0043928b00063_1","doi-asserted-by":"crossref","first-page":"6675","DOI":"10.1063\/1.473664","volume":"106","author":"McClurg R. B.","year":"1997","journal-title":"III J. Chem. Phys."},{"key":"jp0043928b00064\/jp0043928b00064_1","doi-asserted-by":"crossref","first-page":"3668","DOI":"10.1063\/1.462949","volume":"97","author":"Topper R. Q.","year":"1992","journal-title":"J. Chem. Phys."},{"key":"jp0043928b00065\/jp0043928b00065_1","doi-asserted-by":"crossref","first-page":"3571","DOI":"10.1063\/1.456888","volume":"91","author":"Marston C. C.","year":"1989","journal-title":"J. Chem. Phys."}],"container-title":["The Journal of Physical Chemistry A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jp0043928","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,10,17]],"date-time":"2021-10-17T09:10:42Z","timestamp":1634461842000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/jp0043928"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2001,5,1]]},"references-count":65,"journal-issue":{"issue":"21","published-print":{"date-parts":[[2001,5,1]]}},"alternative-id":["10.1021\/jp0043928"],"URL":"https:\/\/doi.org\/10.1021\/jp0043928","relation":{},"ISSN":["1089-5639","1520-5215"],"issn-type":[{"value":"1089-5639","type":"print"},{"value":"1520-5215","type":"electronic"}],"subject":[],"published":{"date-parts":[[2001,5,1]]}}}