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Chem. J. Chinese Universities ›› 1999, Vol. 20 ›› Issue (5): 797.

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The Quantum Scattering Study for Ion pair Formation Reaction with LCAC-SW Method

MA Wan-Yong1,2, CAI Zheng-Ting1, FENG Da-Cheng1, DENG Cong-Hao1   

  1. 1. Institute of Theoretical Chemistry, Shandong University, Jinan, 250100;
    2. Department of Chemical Engineering, Shandong Institute of Light Industry, Jinan, 250100
  • Online:1999-05-24 Published:1999-05-24

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Abstract: LCAC-SW method has been extended to study the reaction dynamics for ion pair formation processes. M+X2→M++X2-reaction system involves two potential energy surfaces, i. e., the covalence state(M++X2-) and the ionic state(M++X2-) and their crossing effect. The working equations for calculating state to state probability have been derived based on the above two state model. The selected state reaction probabilities of collinear ion pair formation process M+I2→M++I2-(M=Na, K, Cs) on Aten Lanting Los two state potential energy surface have been calculated. The results show that the reaction probabilities are of resonance effect.

Key words: Ion pair formation, Reaction probabilities, LCAC-SW method

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