摘要
在G3(MP2)//B3LYP/6-311+G(d,p)水平上,对CH3S自由基与CO气相反应的微观机理进行了理论研究.结果表明:该反应共存在3个反应通道,产物分别为CH3+OCS,CH2S+HCO和CH2S+HOC.由于形成产物CH3+OCS的活化势垒较低,因此为主要反应通道,这与实验观察到的结果是一致的.
The reaction mechanism of CH3S radical with CO has been studied theoretically at the G3（ MP2）// B3LYP/6-311 ＋ G（d,p） level.The computational results show that the title reaction could proceed by three possible schemes, generating CH3 ＋ OCS, CH2S ＋ HCO and CH2S ＋ HOC products, respectively. Owing to the lower barrier, the channel to yield CH3 ＋ OCS is the dominant one from the viewpoint of kinetics. The results are in good agreement with experiments.
出处
《分子科学学报》
CAS
CSCD
2007年第6期394-397,共4页
Journal of Molecular Science
基金
辽宁省自然科学基金资助项目(20061073)
