高等学校化学学报

高等学校化学学报 ›› 2003, Vol. 24 ›› Issue (12): 2224.

• 论文 • 上一篇    下一篇

乙炔基自由基(C2H·)与二氧化氮(NO2)气体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:2003-07-16 出版日期:2003-12-24 发布日期:2003-12-24
  • 通讯作者: 黄旭日(1962年出生),男,教授,博士生导师,从事理论化学研究.E-mail:llhx@mail.jlu.edu.cn E-mail:llhx@mail.jlu.edu.cn
  • 基金资助:

    教育部骨干教师基金;吉林省杰出青年基金资助

On the Theoretical Study of the Potential Energy Surface for the C2H+NO2Reaction

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:2003-07-16 Online:2003-12-24 Published:2003-12-24

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摘要： 在CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p)+ZPE水平上对反应C2H+NO2进行了计算,建立了反应势能面并得到了3种产物.利用RRKM理论估算了反应的总速率和分支比.总速率为1.427×10-12×T0.556×exp(190.547/T)cm3·molecule-1·s-1,其中主要产物P1(HCCO+NO)比例大于96%,次要产物P2(HCNO+CO)和P3(HCN+CO2)小于4%.

关键词: 乙炔自由基(C2H·, ), 二氧化氮(NO2), 反应势能面, 速率

Abstract: Asinglet potential energy surface for the reaction of C2H radical with molecular NO2is studied at the CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p)+ZPE level to give three products P1(HCCO+NO), P2(HCNO+CO) and P3(HCN+CO2). The RRKM calculations are performed to estimate the total and individual rate constants. It is shown that the total rate for the reaction C2H+NO2can be expressed as 1.427×10-12×T0.556×exp(190.547/T) cm·molecule·s-1, and the major products P1 is more than 96% and the minor products P2 and P3 are less than 4%.

Key words: Ethynyl radical, Nitrogen dioxide, Potential energy surface of reaction, Rate constant

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