Autor(es):
Riganelli, A. 
; Wang, W. ; Varandas, A. J. C.
Data: 1999
Identificador Persistente: http://hdl.handle.net/10316/10412
Origem: Estudo Geral - Universidade de Coimbra
Detalhes do Documento
Monte Carlo Simulation Approach to Internal Partition Functions for van der Waa...
Descrição
Classical 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. http://dx.doi.org/10.1021/jp991494t
Classical 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. http://dx.doi.org/10.1021/jp991494t
Tipo de Documento
Artigo
Idioma Inglês
Idioma Inglês
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