Author(s):
Riganelli, A. 
; Wang, W. ; Varandas, A. J. C.
Date: 1999
Persistent ID: http://hdl.handle.net/10316/10412
Origin: Estudo Geral - Universidade de Coimbra
Document details
Monte Carlo Simulation Approach to Internal Partition Functions for van der Waa...
Description
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
Document Type
Article
Language English
Language English
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