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

NO+HCCCO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. 原子与分子物理研究所, 长春 130012
  • 收稿日期:2006-12-18 修回日期:1900-01-01 出版日期:2008-01-10 发布日期:2008-01-10
  • 通讯作者: 于健康

Theoretical Study of Potential Energy Surface for the Reaction NO+HCCCO

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, Changchun 130021,
    2. Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
  • Received:2006-12-18 Revised:1900-01-01 Online:2008-01-10 Published:2008-01-10
  • Contact: YU Jian-Kang

PDF (PC)

被引次数

1

摘要： 在CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p)+ZPVE水平下, 对反应NO＋HCCCO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O迁移、C—C键或N—O键断裂等多步反应, 得到4种产物, 其中, 最主要产物为P1(HCCO+NCO).

关键词: 势能面, 密度泛函理论, NO+HCCCO反应, 反应机理

Abstract: A mechanistic study of the NO+HCCCO reaction, in which products Pi with i=1,2,3,4 are involved, is carried out by means of CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p)+ZPVE computational method to determine a set of reasonable pathways. It is shown from the potential energy surface that P1(HCCO+NCO) is the major product channel, with a minor contribution of both P3[HC(N)CO+CO] and P4(HCN+2CO), whereas the P2(HCCNO+CO) is less favorable. The present work will provide some useful information for the experimental studies.

Key words: Potential energy surface(PES), Density functional theory, Reaction NO+HCCCO, Reaction mechanism

中图分类号: 

TrendMD: