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化学学报
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化学学报 ›› 2008, Vol. 66 ›› Issue (6): 597-602. 上一篇    下一篇

研究论文

HCNO分子裂解机理的理论研究

于健康*, 王嵩, 郑清川, 张浩, 张红星, 丁大军, 孙家钟   

  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 130061)
  • 投稿日期:2007-09-25 修回日期:2007-11-01 发布日期:2008-03-28
  • 通讯作者: 于健康

Theoretical Study on the Decomposition Mechanism of the HCNO Molecules

YU Jian-Kang*; WANG Song; ZHENG Qing-Chuan; ZHANG Hao; ZHANG Hong-Xing; DING Da-Jun; SUN Chia-Chung   

  1. (State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130061)
  • Received:2007-09-25 Revised:2007-11-01 Published:2008-03-28
  • Contact: YU Jian-Kang

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被引次数

6 | 1

实验提示应用248 nm UV波长对HCNO分子进行直接光解, 该分子可能发生裂解, 得到某些产物. 为了揭示HCNO分子的裂解机理, 选择HCNO分子的一组相对能级作为理论研究的起始点, 即1A' (0.00 kJ/mol), 3A' (255.01 kJ/mol), 3A" (282.37 kJ/mol)和1A" (341.59 kJ/mol), 进而找到了合理的反应路径, 阐明了相应的裂解机理, 得到的主要产物为H＋NCO, HCN＋O和NH＋CO, 与实验提示的结果相符合.

关键词: 反应机理, 势能面, HCNO

Under the case of a 248 nm photolysis UV-wavelength, it was suggested by experiments that, via a direct photolysis, the decomposition of HCNO molecule might occur, leading to some definite products for further observations. For these, theoretically a set of relative energies of the HCNO molecule was presented, to which 1A' (0.00 kJ/mol), 3A' (255.01 kJ/mol), 3A" (282.37 kJ/mol) and 1A" (341.59 kJ/mol) correspond, as our starting point to find some reasonable pathways for revealing the corresponding decomposition mechanism. As a direct result, it is shown that the main products are H＋(NCO), (HCN)＋O, and NH＋CO, which are in accordance with those suggested by experiments.

Key words: reaction mechanism, potential energy surface, HCNO