A theoretical study on vibrational spectra of C_(84) fullerenes: results for C_2, D_2, and D_(2d) isomers

摘要

The C_2, D_2, and D_(2d) isomers of C_(84) fullerene were investigated by ab initio molecular orbital calculations. Optimized geometries, relative stabilities, and vibrational spectra of 11 isomers are determined by Hartree-Fock calculations with STO-3G, 3-21G, and D95V basis sets. For the purpose of an assignment on the C_(84) structures, we discussed a way to distinguish a specific isomer by comparing the calculated vibrational spectra.