摘要
采用B3LYP方法6-311++G(d,p)基组,研究了CH_2XO(X=Cl、Br)自由基自消去反应的机理,找出了8条反应通道,其中生成HC(O)+HCl的通道和HCHO+Br的通道为主反应通道。通过波函数分析方法,探讨了反应过程中化学键的变化规律,为大气化学中CH_2XO(X=Cl、Br)的实验研究提供理论依据。
The elimination reaction mechanism of CH2XO（X=Cl,Br） radicals was investigated by using B3LYP methods with the 6-311＋＋ G（d, p） basis sets. Eight reaction channels were found. The reaction channels that products were HC（O）＋ HCl and HCHO＋Br were the domain channels, which were well consistent with the experimental results. From the view of wavefunction analysis, the changes of chemical bonds in the reactions have been discussed. The calculation results would be helpful for the further experimental study of the atmospheric chemistry.
出处
《陕西师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2017年第5期60-65,共6页
Journal of Shaanxi Normal University：Natural Science Edition
基金
河北省自然科学基金(B2016109022)
关键词
甲基卤氧自由基
反应机理
波函数分析
键级
CH2 XO（X= Cl, Br） radical
reaction mechanism
wavefunction analysis
bond order
