AN EXAMINATION OF THE REACTION PATHWAYS FOR THE RECOMBINATION OF FCO RADICALS

被引：14

作者：

ZHAO, Y

FRANCISCO, JS

机构：

[1] Department of Chemistry, Wayne State University, Detroit

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 199卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(92)80050-L

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：

Pathways for the reaction of FCO + FCO on the ground state potential energy surface have been studied by using ab initio methods. Heats of reaction and barrier heights have been computed by using Moller-Plesset perturbation theory. The reaction of FCO + FCO has been found to form F2C2O2 molecule as an intermediate which subsequently dissociates to form F2CO and CO. Since the exothermicity for the overall reaction is much larger than the barrier for the dissociation of F2C2O2, the reaction to produce F2CO + CO should be rapid.

引用

页码：65 / 70

页数：6

共 12 条

[1] THEORETICAL INVESTIGATION OF CHLOROFLUOROCARBON DEGRADATION PROCESSES - STRUCTURES AND ENERGETICS OF FC(O)OX, CLC(O)OX INTERMEDIATES [J].