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https://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: | https://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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File | Description | Size | Format | |
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Monte Carlo Simulation Approach to Internal Partition.pdf | 75.99 kB | Adobe PDF | View/Open |
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