高等学校化学学报 ›› 2004, Vol. 25 ›› Issue (11): 2112-2115.

• 研究论文 • 上一篇    下一篇

亚甲基氰自由基(HCCN)与一氧化氮(NO)反应势能面的理论研究

魏志钢, 黄旭日, 孙延波, 孙家锺   

  1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春130023
  • 收稿日期:2003-08-28 出版日期:2004-11-24 发布日期:2004-11-24
  • 基金资助:

    教育部骨干教师基金;吉林省杰出青年基金资助

Theoretical Studies on the Potential Energy Surface of the HCCN+NO Reaction

WEI Zhi-Gang, HUANG Xu-Ri, SUN Yan-Bo, SUN Chia-Chung   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
  • Received:2003-08-28 Online:2004-11-24 Published:2004-11-24

摘要: 在CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p)+ZPE水平上对反应HCCN+NO的二重态反应势能面进行了计算,得到了4种产物:P1(HCN+NCO),P2(OH+NCCN),P3[HCN+(CNO)]和P4(HCN+CNO).其中产物P1为主要产物,P2为次要产物,P3和P4很难得到.在G2(B3LYP/MP2/CC)水平,对产物P1和P2的反应通道的单点能量进行了校正.

关键词: 亚甲基氰自由基, 一氧化氮, 从头算, 反应势能面

Abstract: A doublet potential energy surface for the reaction of HCCN radical with molecular NO is worked out at the CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p) +ZPE level to give four products: P1(HCN+NCO), P2(OH+NCCN), P3[HCN+(CNO)] and P4(HCN+CNO). It is shown that product P1 is the major one, product P2 is the minor one, and products P3 and P4 are hard to be obtained. For the pathways to the major product P1 and the minor product P2, the single point energies are also calculated at the G2(B3LYP/MP2/CC) level of theory for precision. On the other hand, the quartet potential energy surface for the reaction is also considered, but there is no favorable pathway in it.

Key words: Cyanomethylene radical, Nitrogen oxide, Ab initio method, Reaction potential energy surface

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