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

 
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2004 (EN)
Ab initio molecular orbital and RRKM calculations of the thermal decomposition of CH2BrO radical (EN)

E. Drougas, (EN)

Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας (EL)
E. Drougas, (EN)

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)

Πανεπιστήμιο Ιωαννίνων (EL)
University of Ioannina (EN)

Chemical Physics (EN)

English

2004


Elsevier (EN)



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