Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10351
Title: A Direct Evaluation of the Partition Function and Thermodynamic Data for Water at High Temperatures
Authors: Prudente, Frederico V. 
Varandas, António J. C. 
Issue Date: 27-Jun-2002
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 106:25 (2002) 6193-6200
Abstract: The rovibrational partition function of the water molecule is calculated using a classical statistical mechanics approach and a hybrid method recently proposed by Prudente et al. [J. Phys. Chem. A 2001, 105, 5272], which corrects the classical results. The phase-space integrals are solved using a Monte Carlo technique. For temperatures between 500 and 6000 K, the results are compared with previous approximate and exact quantum calculations. Estimates of some thermodynamic quantities for gas-phase water as a function of temperature are also reported and compared with previous results. The calculated partition function, Gibbs enthalpy, Helmholtz function, entropy, and specific heat at constant pressure indicate that the hybrid scheme can provide accurate thermodynamic data for polyatomic molecules at high temperatures.
URI: http://hdl.handle.net/10316/10351
ISSN: 1089-5639
DOI: 10.1021/jp020797b
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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