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Citation: Mi Jun, Feng Wen-Lin, Li Hui-Ying, Liu Kun-Hui, Pu Min. Mechanism of the Reaction H＋CH₂CO:G2 Calculation[J]. Acta Physico-Chimica Sinica, ;2004, 20(05): 483-487. doi: 10.3866/PKU.WHXB20040508 shu

Mechanism of the Reaction H＋CH₂CO:G2 Calculation

1.
Key Laboratory of Science and Technology of Controllable Chemical Reaction, Education Ministry, Beijing University of Chemical Technology, Beijing　100029

Received Date: 17 September 2003
Available Online: 15 May 2004

The reaction mechanisms and molecular dynamics of the multi-channel reaction H＋CH2CO which might occur through four channels depending on the different initial reaction positions of the reactants CH2CO are detailedly studied. All the calculations are performed at the UQCISD/6-311G (d,p) and G2 theory level. Every transition state is confirmed by the numbers of virtual frequency and the intrinsic reaction coordinate (IRC) paths. The computational results suggest that the reaction channel of forming CH3＋CO through an intermediate is the dominant one. This channel is an exothermic reaction whose enthalpy changes are －146.07 kJ•mol－1 and the calculated potential barrier of the rate-determining step is 55.09 kJ•mol－1. The obtained reaction potential profile can qualitatively explain the experimental coexistence phenomena of the primary products and the other minor products.
- Ketene;Atomic hydrogen;Ab initio study;G2 theory
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沈阳化工大学材料科学与工程学院沈阳 110142

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Mechanism of the Reaction H＋CH2CO:G2 Calculation

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Mechanism of the Reaction H＋CH₂CO:G2 Calculation