Vibrational spectra of hydrofullerenes, C{sub}60H{sub}18/C{sub}60D{sub}18 and C{sub}60H{sub}36, as studied by IR spectroscopy and ab initio calculations

摘要

The geometry parameters and vibrational properties of C{sub}60H{sub}18 molecule were predicted at the HF level of theory using the 6-31 G* basis set. The calculations were shown to describe adequately the experimental results and were used to interpret the IR spectra of deuterofullerenes. The energies of six isomers of C{sub}60H{sub}36 molecule (T, D{sub}(3d), two forms of S{sub}6 and two of C{sub}3 symmetry) were obtained using the semiempirical PM3 scheme, at ah initio HF level employing 3-21G and 6-31 G* basis sets and at DFT level applying PBE functional in TZ2P-quality basis set. The spectra of one of the C{sub}3 isomers calculated at HF/6-31 G* level were found to match well the set of experimental data.