高等学校化学学报 ›› 2004, Vol. 25 ›› Issue (9): 1702.

• 研究论文 • 上一篇    下一篇

I+HI(v=0)→IH(v′=0)+I体系散射共振态的理论研究

孙孝敏1, 王华阳1, 蔡政亭1,2, 冯大诚1, 边文生2   

  1. 1. 山东大学理论化学研究所, 济南250100;
    2. 中国科学院化学研究所, 分子反应动力学国家重点实验室, 北京100080
  • 收稿日期:2003-11-04 出版日期:2004-09-24 发布日期:2004-09-24
  • 基金资助:

    国家自然科学基金(批准号:20173032,20073024)资助

Theoretical Study on the Scattering Resonance States for I+HI (v=0)→IH(v′=0)+I System

SUN Xiao-Min1, WANG Hua-Yang1, CAI Zheng-Ting1,2, FENG Da-Cheng1, BIAN Wen-Sheng2   

  1. 1. Institute of Theoretical Chemistry, Shangdong University, Jinan 250100, China;
    2. State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China
  • Received:2003-11-04 Online:2004-09-24 Published:2004-09-24

摘要: 在QCISD(T)//MP2水平下,分别采用6-311++G**基组和SDD基组对重-轻-重反应I+HI(ν=0)→IH(ν′=0)+I中的H和I的偏分势能面进行了ab initio计算,指认出在0~0.58eV碰撞能范围内所产生的6个散射共振态为Feshbach共振,并与文献报道的量子散射理论计算与高分辨阈值光分离光谱实验结果进行了比较.

关键词: 重-轻-重体系, 偏分势能面, 散射共振态, 从头计算

Abstract: The ab initio partial potential energy surface is calculated on QCISD(T)//MP2 level for heavy-light-heavy I+HI(ν=0)→IH(ν′=0)+I system. For H and I atom, 6-311++GG** basis set and SDD basis set including the relativistic effect are used separately. The scattering resonance states are found for the title system and the six scattering resonance states are identified as the Feshbach type in the collision energy range from 0 to 0.58 eV which are compared with the theoretical results of quantum scattering and the experimental ones of threshold photodetachment spectroscopy. The partial potential energy surface can reveal effectively the mechanism of the scattering resonance states formation.

Key words: Heavy-light-heavy system, Partial potential energy surface, Scattering resonance states, Ab initio

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