VIBRATIONAL SPECTRA OF HYDROFULLERENES, C_(60)H_(18)/C_(60)D_(18) AND C_(60)H_(36), AS STUDIED BY IR SPECTROSCOPY AND AB INITIO CALCULATIONS

摘要

The geometry parameters and vibrational properties of C_(60)H_(18) molecule were predicted at the HF level of theory using the 6-31G* 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_(60)H_(36) molecule (T, D_(3d), two forms of S_6 and two of C_3 symmetry) were obtained using the semiempirical PM3 scheme, at ab initio HF level employing 3-21G and 6-31G* basis sets and at DFT level applying PBE functional in TZ2P-quality basis set. The spectra of one of the C_3 isomers calculated at HF/6-31G* level were found to match well the set of experimental data.