The C61H2 fulleroid is treated by means of the AMI quantum-chemical method. Full geometry optimization of its Cv structure is performed together with vibrational harmonic analysis. The computed length of the C-C bond between two cage-hexagons bridged by the tetrahedral C atom is 1.579 A. Vibrational frequencies and their IR intensities are reported.
ASJC Scopus subject areas
- Chemical Engineering(all)