Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10412
Title: Monte Carlo Simulation Approach to Internal Partition Functions for van der Waals Molecules
Authors: Riganelli, A. 
Wang, W. 
Varandas, A. J. C. 
Issue Date: 14-Oct-1999
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 103:41 (1999) 8303-8308
Abstract: 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.
URI: http://hdl.handle.net/10316/10412
ISSN: 1089-5639
DOI: 10.1021/jp991494t
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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