高等学校化学学报

高等学校化学学报

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H+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130021;
    2. 吉林大学原子与分子物理研究所, 长春 130012
  • 收稿日期:2007-01-26 修回日期:1900-01-01 出版日期:2008-02-10 发布日期:2008-02-10
  • 通讯作者: 于健康

Theoretical Study of Potential Energy Surface for the Reaction H+HCNO

WANG Song1, YU Jian-Kang1,2*, DING Da-Jun2, SUN Chia-Chung1   

    1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China;
    2. Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
  • Received:2007-01-26 Revised:1900-01-01 Online:2008-02-10 Published:2008-02-10
  • Contact: YU Jian-Kang

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被引次数

13

摘要： 在CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p)+ZPVE水平下, 对反应H＋HCNO进行了研究. 建立了反应势能面, 揭示了该反应的反应机理, 通过H迁移、N—O键或C—N键断裂等多步反应, 得到4种产物, 其中最主要产物为P1(HCN+OH).

关键词: 势能面, 反应机理, H+HCNO

Abstract:

A mechanistic study of the reaction H+HCNO, in which the products Pi with i=1,2,3,4 are involved, is carried out with CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p)+ZPVE to determine a set of reasonable pathways. It is shown, from the potential energy surface, that the P1(HCN+OH) is the major product channel, with a minor contribution of both P2(CO+NH2) and P3(CH2O+N), whereas the P4(CH2+NO) is less favorable. The present work can provide some useful information for the experimental studies.

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

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