The Exact Icosahedral Symmetry Relations for Atomic Overlaps, Molecular Orbitals and Vibrational Species of C60 Buckyballs
作者： Bo-Cheng Wang , Ying-Nan Chiu
关键词: Molecular orbital theory 、 Slater-type orbital 、 Basis set 、 Atomic physics 、 Icosahedral symmetry 、 Cubic harmonic 、 Linear combination of atomic orbitals 、 Atomic orbital 、 Molecular orbital 、 Chemistry
摘要: A computer adapted vector method and Euler angle transformation procedures are used to generate the relationship between atomic orbitals of icosahedral C60 Buckminsterfullerene cluster produce symmetry molecular vibrational species. The overlaps based on orientational compute approximate orbital energies normalization constants. One vibrations Au, is interpret isomeric (dyotropic) rearrangement that breaks forms two bonds change pentagons hexagons vice versa.
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