Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10365
Title: Calculation of the Rovibrational Partition Function Using Classical Methods with Quantum Corrections
Authors: Prudente, Frederico V. 
Riganelli, Antonio 
Varandas, António J. C. 
Issue Date: 31-May-2001
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 105:21 (2001) 5272-5279
Abstract: The rovibrational partition functions of diatomic molecules are calculated using a classical framework plus quantum, semiclassical, and semiempirical corrections. The most popular methods to calculate such corrections are briefly reviewed and applied to the benchmark H2 molecule. A novel hybrid scheme is proposed and applied to H2, HCl, and ArO. Each method is analyzed with a view to find an economical way to calculate such corrections for polyatomic systems.
URI: http://hdl.handle.net/10316/10365
ISSN: 1089-5639
DOI: 10.1021/jp0043928
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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