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)

Files in This Item:
File Description SizeFormat 
Mylona-Kosmas-2004-Ab initio molecular.pdf198.58 kBAdobe PDFView/Open    Request a copy



 Please use this identifier to cite or link to this item:
http://olympias.lib.uoi.gr/jspui/handle/123456789/8455
  This item is a favorite for 0 people.

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.