A theoretical study on vibrational spectra of C84 fullerenes: results for C2, D2, and D2d isomers
作者： Takeshi Nishikawa , Tomoko Kinoshita , Shinkoh Nanbu , Mutsumi Aoyagi
DOI: 10.1016/S0166-1280(98)00431-X
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摘要: Abstract The C 2 , D and 2d isomers of 84 fullerene were investigated by ab initio molecular orbital calculations. Optimized geometries, relative stabilities, vibrational spectra 11 are determined Hartree–Fock calculations with STO-3G, 3-21G, D95V basis sets. For the purpose an assignment on structures, we discussed a way to distinguish specific isomer comparing calculated spectra.
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