Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10351
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dc.contributor.authorPrudente, Frederico V.-
dc.contributor.authorVarandas, António J. C.-
dc.date.accessioned2009-06-25T10:22:00Z-
dc.date.available2009-06-25T10:22:00Z-
dc.date.issued2002-06-27-
dc.identifier.citationThe Journal of Physical Chemistry A. 106:25 (2002) 6193-6200en_US
dc.identifier.issn1089-5639-
dc.identifier.urihttp://hdl.handle.net/10316/10351-
dc.description.abstractThe rovibrational partition function of the water molecule is calculated using a classical statistical mechanics approach and a hybrid method recently proposed by Prudente et al. [J. Phys. Chem. A 2001, 105, 5272], which corrects the classical results. The phase-space integrals are solved using a Monte Carlo technique. For temperatures between 500 and 6000 K, the results are compared with previous approximate and exact quantum calculations. Estimates of some thermodynamic quantities for gas-phase water as a function of temperature are also reported and compared with previous results. The calculated partition function, Gibbs enthalpy, Helmholtz function, entropy, and specific heat at constant pressure indicate that the hybrid scheme can provide accurate thermodynamic data for polyatomic molecules at high temperatures.en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsopenAccesseng
dc.titleA Direct Evaluation of the Partition Function and Thermodynamic Data for Water at High Temperaturesen_US
dc.typearticleen_US
dc.identifier.doi10.1021/jp020797b-
item.languageiso639-1en-
item.fulltextCom Texto completo-
item.grantfulltextopen-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
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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