化学
异构化
光化学
热分解
分解
物理化学
计算化学
势能面
激进的
热的
RRKM理论
密度泛函理论
氢原子萃取
过渡状态
作者
Evangelos Drougas,Agnie M. Kosmas
标识
DOI:10.1016/j.chemphys.2004.10.039
摘要
The unimolecular decomposition study of dibromomethoxy radical, CHBr2O, and its isomeric hydroxy dibromomethyl radical, CBr2OH, is carried out using ab initio electronic molecular structure methods. Three kinds of reaction pathways are examined, C–H and C–Br bond scissions, intramolecular three-center HBr elimination and isomerization. Based on the ab initio results, energyspecific rate coefficients k(E) and thermal rate constants k(T,P) are evaluated using RRKM theory and master equation numerical analysis. Relevance to existing experimental evidence is discussed. � 2004 Elsevier B.V. All rights reserved.
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