文化大學機構典藏 CCUR:Item 987654321/2876
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    jsp.display-item.identifier=請使用永久網址來引用或連結此文件: https://irlib.pccu.edu.tw/handle/987654321/2876


    题名: Reaction pathway and potential barrier for the CaH product in the reaction of Ca(4s4p P-1(1))+H-2 -> CaH(X (2)Sigma(+))+H
    作者: Song YW;Chen JJ;Hsiao MK;Lin KC;Hung YM
    贡献者: 化學系
    日期: 2004
    上传时间: 2009-11-27 11:54:01 (UTC+8)
    摘要: The nascent CaH product in the reaction Ca(4s4p P-1(1))+H-2-->CaH(X(2)Sigma(+))+H is obtained using a pump-probe technique. The CaH(v=0,1) distributions, with a population ratio of CaH(v=0)/CaH(v=1)=2.7+/-0.2, may be characterized by low Boltzmann rotational temperature. According to Arrhenius theory, the temperature dependence measurement yields a potential barrier of 3820+/-480 cm(-1) for the current reaction. As a result of the potential energy surfaces (PES) calculations, the reaction pathway favors a Ca insertion into the H-2 bond along a (near) C-2v geometric approach. As the H-2 bond is elongated, the configurational mixing between the orbital components of the 4p and nearby low-lying 3d state with the same symmetry makes significant the nonadiabatic transition between the 5A' and 2A' surface in the repulsive limbs. Therefore, the collision species are anticipated to track along the 5A' surface, then undergo nonadiabatic transition to the inner limb of the 2A' surface, and finally cross to the reactive 1A' surface. The observed energy barrier probably accounts for the energy requirement to surmount the repulsive hill in the entrance. The findings of the nascent CaH product distributions may be reasonably interpreted from the nature of the intermediate structure and lifetime after the 2A'-1A' surface transition. The distinct product distributions between the Ca(4(1)P(1)) and Mg(3(1)P(1)) reactions with H-2 may also be realized with the aid of the PES calculations. (C) 2004 American Institute of Physics.
    關聯: JOURNAL OF CHEMICAL PHYSICS Volume: 120 Issue: 6 Pages: 2774-2779
    显示于类别:[化學系所] 期刊論文

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