Liu Yunzhen, Hu Zhangjin, Huang Cunshun, Chen Yang, Chen Congxiang. ab initio Investigation of the CH ( X2 ∏ ) + NNO Reaction[J]. Chinese Journal of Chemical Physics , 2002, 15(4): 255-262. doi: 10.1088/1674-0068/15/4/255-262
Citation: Liu Yunzhen, Hu Zhangjin, Huang Cunshun, Chen Yang, Chen Congxiang. ab initio Investigation of the CH ( X2 ∏ ) + NNO Reaction[J]. Chinese Journal of Chemical Physics , 2002, 15(4): 255-262. doi: 10.1088/1674-0068/15/4/255-262

ab initio Investigation of the CH ( X2 ∏ ) + NNO Reaction

doi: 10.1088/1674-0068/15/4/255-262
Funds:  Project supported by the National Natural Science Foundation of China (29973038 and 100232050),the Important Progranof Academia Sinica (EH030301) and the National Key Basic Research Special Foundation ( C1999075304).
  • Received Date: 2002-09-12
  • There action mechanism CH(X2Π)+NNO is investigated at the level of G2(B3LYP/MP2/CC). The equilibrium geometries, harmonic frequencies and energy of various stationary points on the potential energy surfaces have been calculated in the lowest dublet states. It is found that there are two reaction mechanisms. The intermediate HC( N)NO is first formed through a composite process, and then it will dissociate to HCN+NO, which is one of the most primary reaction channels. HC inserts into the NO bond, and produces an activated intermediate HC(O)NN over a barrier of 38.9 k J/mol. Then, it is flowed by five product channels, and one among them is rather important, i.e. CO+HNN.
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ab initio Investigation of the CH ( X2 ∏ ) + NNO Reaction

doi: 10.1088/1674-0068/15/4/255-262
Funds:  Project supported by the National Natural Science Foundation of China (29973038 and 100232050),the Important Progranof Academia Sinica (EH030301) and the National Key Basic Research Special Foundation ( C1999075304).

Abstract: There action mechanism CH(X2Π)+NNO is investigated at the level of G2(B3LYP/MP2/CC). The equilibrium geometries, harmonic frequencies and energy of various stationary points on the potential energy surfaces have been calculated in the lowest dublet states. It is found that there are two reaction mechanisms. The intermediate HC( N)NO is first formed through a composite process, and then it will dissociate to HCN+NO, which is one of the most primary reaction channels. HC inserts into the NO bond, and produces an activated intermediate HC(O)NN over a barrier of 38.9 k J/mol. Then, it is flowed by five product channels, and one among them is rather important, i.e. CO+HNN.

Liu Yunzhen, Hu Zhangjin, Huang Cunshun, Chen Yang, Chen Congxiang. ab initio Investigation of the CH ( X2 ∏ ) + NNO Reaction[J]. Chinese Journal of Chemical Physics , 2002, 15(4): 255-262. doi: 10.1088/1674-0068/15/4/255-262
Citation: Liu Yunzhen, Hu Zhangjin, Huang Cunshun, Chen Yang, Chen Congxiang. ab initio Investigation of the CH ( X2 ∏ ) + NNO Reaction[J]. Chinese Journal of Chemical Physics , 2002, 15(4): 255-262. doi: 10.1088/1674-0068/15/4/255-262

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