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    Please use this identifier to cite or link to this item: https://ir.fy.edu.tw:8080/ir/handle/987654321/3087


    Title: V3 Energy Barrier Calculation by Using s-p Separation Type INDO-MO
    Authors: Chen, Cheng;Yang, Yung-Wei;Den, Ho-Sum;Lu, Li-Hwa
    Contributors: 輔英科技大學 應用化學及材料科學系
    Date: 1991-10-15
    Issue Date: 2010-09-28 13:56:39 (UTC+8)
    Abstract: The s-p separation model within INDO-MO theory, proposed and developed by us, has been successfully applied to studies of the energy and electronic distribution of both organic molecules and free radicals. In the present work, we applied this molecular orbital method and the calibrated core-core repulsion parameters of the Klopman-Dewar type formula for long-range core-core repulsion terms to calculate the V3 type energy barrier for simple single-bonded molecular systems. The systems CH3CH3, CH3NH2 CH3OH and six fluorine derivatives of ethane were selected for this calculation. Most of the calculated V3 values are very close to the corresponding observed values.
    Relation: Journal of Molecular Structure: THEOCHEM, Volume 235, Issues 3-4, Pages 471-480
    Appears in Collections:[應用化學及材料科學系] 期刊論文

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