高等学校化学学报

高等学校化学学报 ›› 1997, Vol. 18 ›› Issue (9): 1506.

• 论文 • 上一篇    下一篇

基态碱土金属原子Ba(1S)与ClO2分子反应的从头计算研究

黄建华, 叶松, 戴树珊   

  1. 云南大学化学系, 昆明 650091
  • 收稿日期:1996-09-29 出版日期:1997-09-24 发布日期:1997-09-24
  • 通讯作者: 戴树珊.
  • 作者简介:黄建华, 男, 27岁, 硕士, 现为中国科学院大连化学物理研究所博士研究生
  • 基金资助:

    国家自然科学基金

Ab Initio Study of the Reaction of Alkaline Earth Atom on Ground State Ba(1S) with ClO2

HUANG Jian-Hua, YE Song, DAI Shu-Shan   

  1. Department of Chemistry, Yunnan University, Kunming 650091
  • Received:1996-09-29 Online:1997-09-24 Published:1997-09-24

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摘要： 对基态碱土金属原子Ba(1S)与ClO2分子的反应进行了量子化学从头计算.讨论并比较了二重态势能面上的两条不同的反应产物通道.结果表明, 通道(1)-即生成氯化物的通道在能量上有利, 反应的主要产物是BaCl和O2, 这与实验结果一致;此外, 对少数低激发态产物的生成进行了讨论.

关键词: 从头计算, 势能面, 有效势, 基组, 鱼叉机理

Abstract: The reaction of alkaline earth atom Ba (1S) on ground state with ClO2 has beenstudied using ab i,lItio MOmethod. Two different channels on doublet potential energy sur-face have been discussed and compared. The results show that channel (1), through whichchlorizate was generated, is favorable in energy. The dominant products are BaCl and O2,which are in agreement with the experimental results. Moreover, the formation of productswith a low excited state has also been discussed.

Key words: Ab initio, Potential energy surface, Effective core potential, Basis set, Harpoon mechanism

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