高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

O+HCNO反应势能面的理论研究

王嵩1, 于健康1,2 , 丁大军2, 孙家锺1   

    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;
    2. 吉林大学原子与分子物理研究所, 长春 130012
  • 收稿日期:2006-12-03 修回日期:1900-01-01 出版日期:2007-07-10 发布日期:2007-07-10
  • 通讯作者: 于健康

Theoretical Study of Potential Energy Surface for Reaction O+HCNO

WANG Song1, YU Jian-Kang1,2*, DING Da-Jun2, SUN Chia-Chong1   

    1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. Institute of Atomic and Molecular Physics, Jilin University, Changchun 130023, China
  • Received:2006-12-03 Revised:1900-01-01 Online:2007-07-10 Published:2007-07-10
  • Contact: YU Jian-Kang

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摘要： 采用CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p)+ZPVE方法对反应O＋HCNO进行了研究. 通过反应势能面揭示了该反应的机理, 通过H或O迁移等多步反应路径得到3种产物, 其中, P1(HCO+NO)为主要产物, P2(HNO+CO)和P3(NCO+OH)为次要产物. 为进一步实验研究提供了参考.

关键词: 势能面, 反应机理, O＋HCNO

Abstract: It is known that, for the reaction O+HCNO, there were three products P1(HCO+NO), P2(HNO+CO) and P3(NCO+OH) observed by experiments. In the present work, by means of the computational method at the level as CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p)+ZPVE, the potential energy surface for reaction O+HCNO was built up to give the multi-channel mechanism in which the H or O-migration is involved. It is shown that the product P1 is the major one and the other two products P2 and P3 the minor.

Key words: Potential energy surface(PES), Reaction mechanism, Reaction O+HCNO

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