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化学学报
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化学学报 ›› 2003, Vol. 61 ›› Issue (10): 1567-1571. 上一篇    下一篇

研究论文

两体扰动势构造CO_2通道反应三原子体系解析势

王泽新;张晓明;乔青安;贾红英   

  1. 山东师范大学化学系
  • 发布日期:2003-10-15

Analytic Potential ofThree-Atom Interaction for Pathway Reaction of CO_2 Constructed by Perturbation Potential of Two-body

Wang Zexin;Zhang Xiaoming;Qiao Qingan;Jia Hongying   

  1. Department of Chemistry, Shandong Normal University
  • Published:2003-10-15

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422

被引次数

4

应用两体扰动势，成功地构造了线性三原分子CO_2平衡态及通道反应的三原子 体系相互作用解析热。势函数不但定量地描述了CO_2平衡态的临界特性，而且势能 面正确的描述了O(~1D)+CO(X~1∑+)→CO_2→C(~3P)+O_2(X~3∑-_g)通道反应的性 质。理论分析与实验推测结果非常吻合。

关键词: 二氧化碳, 势能面, 氧

Linear three-atom molecule CO_2 equilibrium state and interaction analytic potential of the pathway reaction of three-atom system have been successfully constructed by using the two-body perturbation potential. The potential function quantitatively describes the critical characters of CO_2 equilibrium state, and the potential energy surface correctly describes the characters of pathway in O(~1D) + COCX~1Σ~+ )→CO_2→C(~3P) + O_2(X_3Σ_g~- ) reaction. The theoretical analysis is in good agreement with the experimental results.

Key words: CARBON DIOXIDE, POTENTIAL ENERGY SURFACES, OXYGEN

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