The self-reaction of methylperoxy radicals: A theoretical study

被引：11
|
作者：
Jalbout, AF
Zhou, Z
Li, XH
Shi, Y
Kosmas, A
机构：
[1] Univ Arizona, Dept Chem, NASA Astrobiol Ctr Program, Tucson, AZ 85711 USA
[2] Qufu Normal Univ, Dept Chem, Qufu 273165, Peoples R China
[3] Shandong Univ, State Key Lab, Jinan 250100, Peoples R China
[4] Univ Ioannina, Dept Chem, Ioannina 45110, Greece
来源：
CHEMICAL PHYSICS LETTERS | 2006年 / 420卷 / 1-3期
基金：
中国国家自然科学基金;
关键词：
D O I：
10.1016/j.cplett.2005.11.114
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The global potential energy surfaces of the (CH3O2)(2) system have been calculated at the B3LYP/6-311G(d,p) level of theory. The results show that the most stable intermediate out of the nine possible open chain and cyclic dimers of CH3O2 is the singlet (CH3O2)(2) chain-structure with C1 symmetry, which lies 5.36 kcal/mol below the reactants. The transition states for the production of CH3O + CH3O + O-2 and CH3OOCH3 + O-2 have been calculated at the same level of theory in order to fully explore the potential energy surface for this reaction. (c) 2005 Published by Elsevier B.V.
引用
收藏
页码：215 / 220
页数：6
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