Yang Yong, Zhang Weijun, Gao Xiaoming, Pei Shixin, Shao Jie, Huang Wei, Qu Jun. Theoretical Study on the Reaction Mechanism of CH3CH2+O(3P)[J]. Chinese Journal of Chemical Physics , 2005, 18(4): 515-521. doi: 10.1088/1674-0068/18/4/515-521
Citation: Yang Yong, Zhang Weijun, Gao Xiaoming, Pei Shixin, Shao Jie, Huang Wei, Qu Jun. Theoretical Study on the Reaction Mechanism of CH3CH2+O(3P)[J]. Chinese Journal of Chemical Physics , 2005, 18(4): 515-521. doi: 10.1088/1674-0068/18/4/515-521

Theoretical Study on the Reaction Mechanism of CH3CH2+O(3P)

doi: 10.1088/1674-0068/18/4/515-521
Funds:  Project supported by the Chinese Academy of Science Knowledge Creative Program (KJCX2-SW-H08) and National NaturalScience Foundation of China (20477043).
  • Received Date: 2004-04-29
  • The reaction for CH3CH2+O(3P) was studied by ab initio method. The geometries of the reactants, intermediates, transition states and products were optimized at MP2/6-311+G(d,p) level. The corresponding vibration frequencies were calculated at the same level. The single-point calculations for all the stationary points were carried out at the QCISD(T)/6-311+G(d,p) level using the MP2/6-311+G(d,p) optimized geometries. The results of the theoretical study indicate that the major products are the CH2O+CH3, CH3CHO+H and CH2CH2+OH in the reaction. For the products CH2O+CH3 and CH3CHO+H, the major production channels are A1: (R)→IM1→TS3→(A) and B1: (R)→IM1→TS4→(B), respectively. The majority of the products CH2CH2+OH are formed via the direct abstraction channels C1 and C2: (R)→TS1(TS2)→(C). In addition, the results suggest that the barrier heights to form the CO reaction channels are very high, so the CO is not a major product in the reaction.
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Theoretical Study on the Reaction Mechanism of CH3CH2+O(3P)

doi: 10.1088/1674-0068/18/4/515-521
Funds:  Project supported by the Chinese Academy of Science Knowledge Creative Program (KJCX2-SW-H08) and National NaturalScience Foundation of China (20477043).

Abstract: The reaction for CH3CH2+O(3P) was studied by ab initio method. The geometries of the reactants, intermediates, transition states and products were optimized at MP2/6-311+G(d,p) level. The corresponding vibration frequencies were calculated at the same level. The single-point calculations for all the stationary points were carried out at the QCISD(T)/6-311+G(d,p) level using the MP2/6-311+G(d,p) optimized geometries. The results of the theoretical study indicate that the major products are the CH2O+CH3, CH3CHO+H and CH2CH2+OH in the reaction. For the products CH2O+CH3 and CH3CHO+H, the major production channels are A1: (R)→IM1→TS3→(A) and B1: (R)→IM1→TS4→(B), respectively. The majority of the products CH2CH2+OH are formed via the direct abstraction channels C1 and C2: (R)→TS1(TS2)→(C). In addition, the results suggest that the barrier heights to form the CO reaction channels are very high, so the CO is not a major product in the reaction.

Yang Yong, Zhang Weijun, Gao Xiaoming, Pei Shixin, Shao Jie, Huang Wei, Qu Jun. Theoretical Study on the Reaction Mechanism of CH3CH2+O(3P)[J]. Chinese Journal of Chemical Physics , 2005, 18(4): 515-521. doi: 10.1088/1674-0068/18/4/515-521
Citation: Yang Yong, Zhang Weijun, Gao Xiaoming, Pei Shixin, Shao Jie, Huang Wei, Qu Jun. Theoretical Study on the Reaction Mechanism of CH3CH2+O(3P)[J]. Chinese Journal of Chemical Physics , 2005, 18(4): 515-521. doi: 10.1088/1674-0068/18/4/515-521

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