Ab initio molecular orbital and RRKM calculations of the thermal decomposition of CH2BrO radical

dc.contributor.author	E. Drougas,	en
dc.contributor.author	Agnie M. Kosmas	en
dc.date.accessioned	2015-11-24T16:41:41Z
dc.date.available	2015-11-24T16:41:41Z
dc.identifier.uri	https://olympias.lib.uoi.gr/jspui/handle/123456789/8455
dc.rights	Default Licence	-
dc.title	Ab initio molecular orbital and RRKM calculations of the thermal decomposition of CH2BrO radical	en
heal.abstract	A theoretical study of the thermal decomposition and isomerization channels of bromomethoxy radical is carried out using ab initio molecular orbital methods and RRKM theory. Three kinds of reaction pathways are examined, bond scission, intramolecular three-center HBr elimination and isomerization. Energy-specific rate coefficients k(E) and thermal rate constants k(T,P) are evaluated using the ab initio data and RRKM theory. Relevance to existing experimental evidence is discussed.	en
heal.access	campus	-
heal.fullTextAvailability	TRUE	-
heal.identifier.primary	10.1016/j.chemphys.2004.01.021	-
heal.identifier.secondary	http://www.sciencedirect.com/science/article/pii/S0301010404000564	-
heal.journalName	Chemical Physics	en
heal.journalType	peer reviewed	-
heal.language	en	-
heal.publicationDate	2004	-
heal.publisher	Elsevier	en
heal.recordProvider	Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας	el
heal.type	journalArticle	-
heal.type.el	Άρθρο Περιοδικού	el
heal.type.en	Journal article	en

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