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The Exact Icosahedral Symmetry Relations for Atomic Overlaps, Molecular Orbitals and Vibrational Species of C 60 Buckyballs
Author(s) -
Wang BoCheng,
Chiu YingNan
Publication year - 1992
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.199200018
Subject(s) - icosahedral symmetry , chemistry , molecular orbital , atomic orbital , symmetry (geometry) , localized molecular orbitals , molecular physics , molecular orbital diagram , linear combination of atomic orbitals , computational chemistry , crystallography , physics , molecule , quantum mechanics , geometry , electron , mathematics , organic chemistry
A computer adapted vector method and Euler angle transformation procedures are used to generate the relationship between the atomic orbitals of icosahedral C 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 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.