A Direct Evaluation of the Partition Function and Thermodynamic Data for Water at High Temperatures

Detalhes bibliográficos
Autor(a) principal: Prudente, Frederico Vasconcellos
Data de Publicação: 2002
Outros Autores: Varandas, António J. C.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://repositorio.ufba.br/ri/handle/ri/14370
Resumo: Texto completo: acesso restrito. p. 6193–6200
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spelling Prudente, Frederico VasconcellosVarandas, António J. C.Prudente, Frederico VasconcellosVarandas, António J. C.2014-01-20T12:34:11Z20021089-5639http://repositorio.ufba.br/ri/handle/ri/14370v. 106, n. 25Texto completo: acesso restrito. p. 6193–6200The 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.Submitted by Edileide Reis (leyde-landy@hotmail.com) on 2014-01-20T12:34:11Z No. of bitstreams: 1 Frederico V. Prudente.pdf: 89075 bytes, checksum: 0039732a0c47b4e38ee8547b044767c7 (MD5)Made available in DSpace on 2014-01-20T12:34:11Z (GMT). No. of bitstreams: 1 Frederico V. Prudente.pdf: 89075 bytes, checksum: 0039732a0c47b4e38ee8547b044767c7 (MD5) Previous issue date: 2002http://dx.doi.org/ 10.1021/jp020797breponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBAA Direct Evaluation of the Partition Function and Thermodynamic Data for Water at High TemperaturesJournal of Physical Chemistry Ainfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10000-01-01info:eu-repo/semantics/openAccessengORIGINALFrederico V. Prudente.pdfFrederico V. Prudente.pdfapplication/pdf89075https://repositorio.ufba.br/bitstream/ri/14370/1/Frederico%20V.%20Prudente.pdf0039732a0c47b4e38ee8547b044767c7MD51LICENSElicense.txtlicense.txttext/plain1345https://repositorio.ufba.br/bitstream/ri/14370/2/license.txtff6eaa8b858ea317fded99f125f5fcd0MD52TEXTFrederico V. Prudente.pdf.txtFrederico V. Prudente.pdf.txtExtracted texttext/plain49887https://repositorio.ufba.br/bitstream/ri/14370/3/Frederico%20V.%20Prudente.pdf.txt6cca92430fda269a044867952a15a923MD53ri/143702022-07-05 14:03:17.039oai:repositorio.ufba.br:ri/14370VGVybW8gZGUgTGljZW7vv71hLCBu77+9byBleGNsdXNpdm8sIHBhcmEgbyBkZXDvv71zaXRvIG5vIFJlcG9zaXTvv71yaW8gSW5zdGl0dWNpb25hbCBkYSBVRkJBLgoKIFBlbG8gcHJvY2Vzc28gZGUgc3VibWlzc++/vW8gZGUgZG9jdW1lbnRvcywgbyBhdXRvciBvdSBzZXUgcmVwcmVzZW50YW50ZSBsZWdhbCwgYW8gYWNlaXRhciAKZXNzZSB0ZXJtbyBkZSBsaWNlbu+/vWEsIGNvbmNlZGUgYW8gUmVwb3NpdO+/vXJpbyBJbnN0aXR1Y2lvbmFsIGRhIFVuaXZlcnNpZGFkZSBGZWRlcmFsIGRhIEJhaGlhIApvIGRpcmVpdG8gZGUgbWFudGVyIHVtYSBj77+9cGlhIGVtIHNldSByZXBvc2l077+9cmlvIGNvbSBhIGZpbmFsaWRhZGUsIHByaW1laXJhLCBkZSBwcmVzZXJ2Ye+/ve+/vW8uIApFc3NlcyB0ZXJtb3MsIG7vv71vIGV4Y2x1c2l2b3MsIG1hbnTvv71tIG9zIGRpcmVpdG9zIGRlIGF1dG9yL2NvcHlyaWdodCwgbWFzIGVudGVuZGUgbyBkb2N1bWVudG8gCmNvbW8gcGFydGUgZG8gYWNlcnZvIGludGVsZWN0dWFsIGRlc3NhIFVuaXZlcnNpZGFkZS4KCiBQYXJhIG9zIGRvY3VtZW50b3MgcHVibGljYWRvcyBjb20gcmVwYXNzZSBkZSBkaXJlaXRvcyBkZSBkaXN0cmlidWnvv73vv71vLCBlc3NlIHRlcm1vIGRlIGxpY2Vu77+9YSAKZW50ZW5kZSBxdWU6CgogTWFudGVuZG8gb3MgZGlyZWl0b3MgYXV0b3JhaXMsIHJlcGFzc2Fkb3MgYSB0ZXJjZWlyb3MsIGVtIGNhc28gZGUgcHVibGljYe+/ve+/vWVzLCBvIHJlcG9zaXTvv71yaW8KcG9kZSByZXN0cmluZ2lyIG8gYWNlc3NvIGFvIHRleHRvIGludGVncmFsLCBtYXMgbGliZXJhIGFzIGluZm9ybWHvv73vv71lcyBzb2JyZSBvIGRvY3VtZW50bwooTWV0YWRhZG9zIGVzY3JpdGl2b3MpLgoKIERlc3RhIGZvcm1hLCBhdGVuZGVuZG8gYW9zIGFuc2Vpb3MgZGVzc2EgdW5pdmVyc2lkYWRlIGVtIG1hbnRlciBzdWEgcHJvZHXvv73vv71vIGNpZW5077+9ZmljYSBjb20gCmFzIHJlc3Ryae+/ve+/vWVzIGltcG9zdGFzIHBlbG9zIGVkaXRvcmVzIGRlIHBlcmnvv71kaWNvcy4KCiBQYXJhIGFzIHB1YmxpY2Hvv73vv71lcyBzZW0gaW5pY2lhdGl2YXMgcXVlIHNlZ3VlbSBhIHBvbO+/vXRpY2EgZGUgQWNlc3NvIEFiZXJ0bywgb3MgZGVw77+9c2l0b3MgCmNvbXB1bHPvv71yaW9zIG5lc3NlIHJlcG9zaXTvv71yaW8gbWFudO+/vW0gb3MgZGlyZWl0b3MgYXV0b3JhaXMsIG1hcyBtYW5077+9bSBhY2Vzc28gaXJyZXN0cml0byAKYW8gbWV0YWRhZG9zIGUgdGV4dG8gY29tcGxldG8uIEFzc2ltLCBhIGFjZWl0Ye+/ve+/vW8gZGVzc2UgdGVybW8gbu+/vW8gbmVjZXNzaXRhIGRlIGNvbnNlbnRpbWVudG8KIHBvciBwYXJ0ZSBkZSBhdXRvcmVzL2RldGVudG9yZXMgZG9zIGRpcmVpdG9zLCBwb3IgZXN0YXJlbSBlbSBpbmljaWF0aXZhcyBkZSBhY2Vzc28gYWJlcnRvLgo=Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-07-05T17:03:17Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false
dc.title.pt_BR.fl_str_mv A Direct Evaluation of the Partition Function and Thermodynamic Data for Water at High Temperatures
dc.title.alternative.pt_BR.fl_str_mv Journal of Physical Chemistry A
title A Direct Evaluation of the Partition Function and Thermodynamic Data for Water at High Temperatures
spellingShingle A Direct Evaluation of the Partition Function and Thermodynamic Data for Water at High Temperatures
Prudente, Frederico Vasconcellos
title_short A Direct Evaluation of the Partition Function and Thermodynamic Data for Water at High Temperatures
title_full A Direct Evaluation of the Partition Function and Thermodynamic Data for Water at High Temperatures
title_fullStr A Direct Evaluation of the Partition Function and Thermodynamic Data for Water at High Temperatures
title_full_unstemmed A Direct Evaluation of the Partition Function and Thermodynamic Data for Water at High Temperatures
title_sort A Direct Evaluation of the Partition Function and Thermodynamic Data for Water at High Temperatures
author Prudente, Frederico Vasconcellos
author_facet Prudente, Frederico Vasconcellos
Varandas, António J. C.
author_role author
author2 Varandas, António J. C.
author2_role author
dc.contributor.author.fl_str_mv Prudente, Frederico Vasconcellos
Varandas, António J. C.
Prudente, Frederico Vasconcellos
Varandas, António J. C.
description Texto completo: acesso restrito. p. 6193–6200
publishDate 2002
dc.date.issued.fl_str_mv 2002
dc.date.accessioned.fl_str_mv 2014-01-20T12:34:11Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
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dc.identifier.uri.fl_str_mv http://repositorio.ufba.br/ri/handle/ri/14370
dc.identifier.issn.none.fl_str_mv 1089-5639
dc.identifier.number.pt_BR.fl_str_mv v. 106, n. 25
identifier_str_mv 1089-5639
v. 106, n. 25
url http://repositorio.ufba.br/ri/handle/ri/14370
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
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dc.source.pt_BR.fl_str_mv http://dx.doi.org/ 10.1021/jp020797b
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