Monte Carlo Simulation Approach to Internal Partition Functions for van der Waals Molecules

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 c...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 1999-10, Vol.103 (41), p.8303-8308
Main Authors: Riganelli, A, Wang, W, Varandas, A. J. C
Format: Article
Language:English
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Summary: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.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp991494t