Ab initio molecular orbital and RRKM calculations of the thermal decomposition of CH2BrO radical (Journal article)

E. Drougas,/ Agnie M. Kosmas

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.
Institution and School/Department of submitter: Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας
URI: http://olympias.lib.uoi.gr/jspui/handle/123456789/8455
Link: http://www.sciencedirect.com/science/article/pii/S0301010404000564
Publisher: Elsevier
Appears in Collections:Άρθρα σε επιστημονικά περιοδικά ( Ανοικτά)

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