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NH3+N2O3 reaction. High level calculations

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dc.contributor.authorMorgon, N. H.
dc.contributor.authorSouza, Aguinaldo Robinson de [UNESP]
dc.contributor.authorSambrano, JR
dc.contributor.institutionUniversidade Estadual de Campinas (UNICAMP)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2014-05-20T13:26:30Z
dc.date.available2014-05-20T13:26:30Z
dc.date.issued2006-02-14
dc.description.abstractWe have undertaken a comprehensive study of the NH3 + N2O3 reaction in gas phase. Total energies of reactants, intermediates, transition states, and products have been calculated at CBS-QB3 level of theory. The corresponding BSSE analysis were performed at the highest level of theory, i.e. MP2 using the complete basis set (CBS) extrapolation at CBS-QB3 optimized geometries. A detailed mechanism was proposed for 2NH(3) - N2O3 -> 2N(2) - 3H(2)O with Delta H-r= - 170.08 kcal/mol N-2. (c) 2005 Elsevier B.V. All rights reserved.en
dc.description.affiliationUniv Estadual Campinas, Inst Quim, BR-13083970 Campinas, SP, Brazil
dc.description.affiliationUNESP Bauru, Dept Quim, BR-17033360 Bauru, SP, Brazil
dc.description.affiliationUNESP Bauru, Dept Matemat, BR-17033360 Bauru, SP, Brazil
dc.description.affiliationUnespUNESP Bauru, Dept Quim, BR-17033360 Bauru, SP, Brazil
dc.description.affiliationUnespUNESP Bauru, Dept Matemat, BR-17033360 Bauru, SP, Brazil
dc.format.extent189-194
dc.identifierhttp://dx.doi.org/10.1016/j.theochem.2005.08.036
dc.identifier.citationJournal of Molecular Structure-theochem. Amsterdam: Elsevier B.V., v. 759, n. 1-3, p. 189-194, 2006.
dc.identifier.doi10.1016/j.theochem.2005.08.036
dc.identifier.issn0166-1280
dc.identifier.lattes4167514050938821
dc.identifier.lattes6284168579617066
dc.identifier.urihttp://hdl.handle.net/11449/8554
dc.identifier.wosWOS:000236096400026
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofJournal of Molecular Structure: THEOCHEM
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjectreaction of nitrosationpt
dc.subjectCBS-QB3 calculationspt
dc.subjectN2O3pt
dc.titleNH3+N2O3 reaction. High level calculationsen
dc.typeArtigo
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dcterms.rightsHolderElsevier B.V.
dspace.entity.typePublication
unesp.author.lattes4167514050938821[2]
unesp.author.lattes6284168579617066
unesp.author.orcid0000-0002-5217-7145[3]
unesp.author.orcid0000-0002-8349-8179[1]
unesp.author.orcid0000-0003-2373-267X[2]
unesp.campusUniversidade Estadual Paulista (UNESP), Faculdade de Ciências, Baurupt
unesp.departmentMatemática - FCpt
unesp.departmentQuímica - FCpt

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Bauru - FC - Faculdade de Ciências