高等学校化学学报

高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (9): 1776.

• 研究快报 • 上一篇    下一篇

Na+I2→Na++I2-反应中散射共振态的理论研究

蔡政亭1, 马万勇2, 孙孝敏1, 冯大诚1   

  1. 1. 山东大学理论化学研究所, 济南 250100;
    2. 山东轻工业学院化工系, 济南 250100
  • 收稿日期:2002-04-16 出版日期:2002-09-24 发布日期:2002-09-24
  • 通讯作者: 蔡政亭(1945年出生),男,教授,博士生导师,从事量子化学与分子反应动力学研究.
  • 基金资助:

    国家自然科学基金(批准号:20173032)资助

Theoretical Study on the Formation Mechanism of Resonance State for Na+I2→Na++I2+ System

CAI Zheng-Ting1, MA Wan-Yong2, SUN Xiao-Min1, FENG Da-Cheng1   

  1. 1. Institueof Theoretical Chemistry, Shandong University, Jinan 250100, China;
    2. Departmentof Chemical Engineering, Shandong Instituteof Light Industry, Jinan 250100, China
  • Received:2002-04-16 Online:2002-09-24 Published:2002-09-24

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关键词: 离子对生成反应, 散射共振态, LCAC-SW方法, 从头算

Abstract: An extended LCAC-SW(Linear Combination of Arrangement Channels-Scattering Wavefunction) quantum scattering dynamic method combined with ab initio quantum chemical calculations has been used to study the formation mechanism of the resonance states for ion-pair formation reaction Na+I2→Na++I2+. Resonance energy and width or lifetime for the first resonance peak were calculated. Resonance can be identified to Feshbach resonance and the physical interpretation was given.

Key words: Ion-pair formation reaction, Quasi-bound Ssate, LCAC-SW method, Ab initio

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