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

作者：Drougas E; Kosmas AM^*

来源：Chemical Physics, 2004, 300(1-3): 233-238.

DOI：10.1016/j.chemphys.2004.01.021

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.

• 出版日期2004-5-10