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CH3·与CO反应机理的理论研究
Theoretical Study on the Reaction of CH3 with CO
【摘要】 采用密度泛函B3LYP/6-311G**和QC ISD(T)/6-311G**方法计算研究了CH3.与CO反应机理,全参数优化了反应势能面上各驻点的几何构型,用内禀反应坐标(IRC)计算和频率分析方法,对过渡态进行了验证。研究结果表明:CO对CH3.自由基有稳定化作用。该反应的研究将为烃类的燃烧和大气环境的保护提供理论依据。
【Abstract】 The reaction between methyl radicals and carbon monoxide was studied by using the B3LYP/6-311G**and QCISD（T）/6-311G** single-point levels.The geometries for reacts,the transition states and the products were completely optimized.All the transition states were verified by the vibration analysis and the internals reaction coordinate（IRC） calculations.The results showed that the carbon monoxide can stabilize methyl radicals.This work will provide the theoretical foundation for flames of hydrocarbon fuel and protecting the atmosphere.
【关键词】 反应机理；
CH3.；
CO；
密度泛函；
【Key words】 reaction mechanism； methyl radicals； carbon monoxide； density functional theory(DFT)；
【Key words】 reaction mechanism； methyl radicals； carbon monoxide； density functional theory(DFT)；
【基金】 塔里木大学校长基金硕士项目(编号:TDZKSS06007编号:TDZKSS06011)
- 【文献出处】 塔里木大学学报 ,Journal of Tarim University , 编辑部邮箱 ,2006年04期
- 【分类号】O643.12
- 【下载频次】83