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Please use this identifier to cite or link to this item: https://olympias.lib.uoi.gr/jspui/handle/123456789/14469
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dc.contributor.authorPapayannis, D. K.en
dc.contributor.authorDrougas, E.en
dc.contributor.authorKosmas, A. M.en
dc.date.accessioned2015-11-24T17:38:16Z-
dc.date.available2015-11-24T17:38:16Z-
dc.identifier.issn0301-0104-
dc.identifier.urihttps://olympias.lib.uoi.gr/jspui/handle/123456789/14469-
dc.rightsDefault Licence-
dc.subjectproduct branching ratiosen
dc.subjectmethyl hypofluorite ch3ofen
dc.subjectpotential-energy surfaceen
dc.subjectdependent rate constantsen
dc.subjectgas-phase reactionen
dc.subjectr = hen
dc.subjectreaction-mechanismen
dc.subjectcloen
dc.subjecttemperatureen
dc.subjectkineticsen
dc.titleAb initio and RRKM calculations for the decomposition channels of CH3OBr and BrCH2OHen
heal.typejournalArticle-
heal.type.enJournal articleen
heal.type.elΆρθρο Περιοδικούel
heal.identifier.secondary<Go to ISI>://000177869800010-
heal.identifier.secondaryhttp://ac.els-cdn.com/S0301010402007206/1-s2.0-S0301010402007206-main.pdf?_tid=35b72c2dc8f58cbad7273985bf3344dc&acdnat=1339753835_0dce3d2d775f46d7b7dae508c2952252-
heal.languageen-
heal.accesscampus-
heal.recordProviderΠανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Μηχανικών Επιστήμης Υλικώνel
heal.publicationDate2002-
heal.abstractQuantum mechanical and RRKM calculations are carried out to study the potential energy surface and the kinetics for the six most important decomposition channels of methyl hypobromite (CH3OBr). Optimized geometries, vibrational frequencies, and relative energies have been obtained for the various stationary points. The O-Br bond scission to CH3O + Br products and the 1,2 elimination pathway leading to HCHO + HBr appear to be the most important dissociation channels. Analogous paths from the isomeric BrCH2OH are also examined. The calculations are compared with the results for the other two similar systems, CH3OF and CH3OCl. (C) 2002 Elsevier Science B.V. All rights reserved.en
heal.publisherElsevieren
heal.journalNameChemical Physicsen
heal.journalTypepeer reviewed-
heal.fullTextAvailabilityTRUE-
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