CH3 CH2 +N(4S)反应机理的理论研究 |
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摘 要: |
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Theoretical Study on the Reaction Mechanism of CH3 CH2 +N(4S) |
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Authors: | Yang Yong Zhang Weijun Pei Shixing Shao Jie Huang Wei Gao Xiaoming |
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Abstract: | The reaction for CH3CH2+N(4S) 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 CH2CH2+3NH and H2CN+CH3, and the minor products are the CH3CHN+H in the reaction. The majority of the products CH2CH2+3NH are formed via a direct hydrogen abstraction channel. The products H2CN+CH3 are produced via an addition/dissociation channel. The products CH3CHN+H are produced via an addition/dissociation channel. |
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Keywords: | N(4S), CH3CH2 radical, ab initio, Reaction mechanism, Transition states |
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