期刊信息
- 刊名： 河北师范大学学报（自然科学版）Journal of Hebei Normal University (Natural Science)
- 主办： 河北师范大学
- ISSN： 1000-5854
- CN： 13-1061/N
- 中国科技核心期刊
- 中国期刊方阵入选期刊
- 中国高校优秀科技期刊
- 华北优秀期刊
- 河北省优秀科技期刊
CH2XO（X=Cl,Br）与O2反应机理的理论研究
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1. 邯郸学院化学系, 河北邯郸 056005;
2. 河北师范大学化学与材料科学学院, 河北石家庄 050016 -
DOI：
Theoretical Studies on the Mechanism of CH2XO（X=Cl,Br）with O2
摘要/Abstract
采用B3LYP和MP2方法在6-311++G(d，p)水平上研究了CH2XO(X=Cl，Br)自由基与O2XO反应的微观机理，找到了3个可能的反应通道，其中生成HC(O)X+HO2XO的通道为主反应通道，验证了动力学实验结果。运用电子密度拓扑分析方法讨论了反应过程中化学键的变化规律及结构过渡态与反应热之间的关系，为大气化学中CH2XO的实验研究提供理论依据。
The reaction mechanism of CH2XO（X=Cl,Br）radical with O2 were investigated by using B3LYP and MP2 methods with the 6-311++G(d,p) basis sets.Three reaction channels were found.CH2XO and HO2 were the main product,which are well consistent with the experiential results.From the view of topological analysis of electron density,the changes of chemical bonds in the reactions,the relationship between the structure transition state and the reaction energy were discussed,which would be helpful for the experimental study of the atmospheric chemistry.