Please use this identifier to cite or link to this item: https://hdl.handle.net/10316/10365
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dc.contributor.authorPrudente, Frederico V.-
dc.contributor.authorRiganelli, Antonio-
dc.contributor.authorVarandas, António J. C.-
dc.date.accessioned2009-06-25T16:14:58Z-
dc.date.available2009-06-25T16:14:58Z-
dc.date.issued2001-05-31-
dc.identifier.citationThe Journal of Physical Chemistry A. 105:21 (2001) 5272-5279en_US
dc.identifier.issn1089-5639-
dc.identifier.urihttps://hdl.handle.net/10316/10365-
dc.description.abstractThe rovibrational partition functions of diatomic molecules are calculated using a classical framework plus quantum, semiclassical, and semiempirical corrections. The most popular methods to calculate such corrections are briefly reviewed and applied to the benchmark H2 molecule. A novel hybrid scheme is proposed and applied to H2, HCl, and ArO. Each method is analyzed with a view to find an economical way to calculate such corrections for polyatomic systems.en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsopenAccesseng
dc.titleCalculation of the Rovibrational Partition Function Using Classical Methods with Quantum Correctionsen_US
dc.typearticleen_US
dc.identifier.doi10.1021/jp0043928-
item.openairetypearticle-
item.cerifentitytypePublications-
item.languageiso639-1en-
item.fulltextCom Texto completo-
item.grantfulltextopen-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.orcid0000-0003-1501-3317-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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