Harmonic vibrational analysis for fully optimized C3and C2Vstructures of C60O has been performed with AM1 quantum-chemical method. The vibrational frequencies, their (partial) symmetry classification and IR intensities are reported, and their relationships to observations discussed.
- computations of
- Fullerenes and their derivatives
- vibrational spectra
ASJC Scopus subject areas
- Analytical Chemistry
- Atomic and Molecular Physics, and Optics