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    题名: The Exact Icosahedral Symmetry Relations for Atomic Overlaps, Molecular Orbitals and Vibrational Species of C60 Buckyballs
    作者: 王伯昌;Wang, Bo-cheng;丘應楠;Chiu, Ying-nan
    贡献者: 淡江大學化學學系
    关键词: Buckminsterfullerene;Buckball;Vibrational Symmetry Species;Atomic Orbit;Molecular Orbit;Computer Adapted Vector Method;Euler Angle Transformation;原子軌道;分子軌道
    日期: 1992-04-01
    上传时间: 2013-07-29 13:40:31 (UTC+8)
    出版者: 臺北市:中國化學學會
    摘要: A computer adapted vector method and Euler angle transformation procedures are used to generate the relationship between the atomic orbitals of icosahedral C/sub 60/ Buckminsterfullerene cluster and to produce symmetry adapted molecular orbitals and vibrational species. The atomic overlaps based on the orientational relationship of the orbitals are used to compute the approximate molecular orbital energies and normalization constants. One of the vibrations of A/sub u/, symmetry is used to interpret the isomeric (dyotropic) rearrangement that breaks and forms two bonds to change two pentagons to two hexagons and vice versa.
    關聯: Journal of the Chinese Chemical Society=中國化學會會誌 39(2), pp.111-115
    DOI: 10.1002/jccs.199200018
    显示于类别:[化學學系暨研究所] 期刊論文

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