Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10412
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dc.contributor.authorRiganelli, A.-
dc.contributor.authorWang, W.-
dc.contributor.authorVarandas, A. J. C.-
dc.date.accessioned2009-06-29T10:28:36Z-
dc.date.available2009-06-29T10:28:36Z-
dc.date.issued1999-10-14-
dc.identifier.citationThe Journal of Physical Chemistry A. 103:41 (1999) 8303-8308en_US
dc.identifier.issn1089-5639-
dc.identifier.urihttp://hdl.handle.net/10316/10412-
dc.description.abstractClassical Monte Carlo simulation methods have been used to evaluate the internal partition function of diatomic and triatomic van der Waals molecules. All simulation methods are simple to implement and are shown to yield very accurate results for Ar···O, Ar···O2, and Ar···CN when compared with the corresponding exact quantum mechanical results. Their efficiencies are also examined.en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsopenAccesseng
dc.titleMonte Carlo Simulation Approach to Internal Partition Functions for van der Waals Moleculesen_US
dc.typearticleen_US
dc.identifier.doi10.1021/jp991494t-
item.grantfulltextopen-
item.fulltextCom Texto completo-
item.languageiso639-1en-
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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