Journal of Chemical Physics, Vol.104, No.4, 1179-1186, 1996
Rotational Spectra for Off-Center Endohedral Atoms at C-60 Fullerene
Rotational spectra for endohedral Li+@(60) and Na+C60 are calculated at different temperatures. Most of the features in these spectra are related with the degree of anisotropy in the atom-cage interaction. While the low anisotropy for Na+@C-60 results in rather simple spectra with the 2B oscillation typical of a diatomic molecule, the more eccentric and anisotropic Li+@C-60 produces complex spectra with rotational and librational bands. Some interesting effects are induced by the cage rotation, which has been incorporated through a semiclassical formalism.
Keywords:INFRARED ROTATION;C60 CAGE;COMPLEXES;DYNAMICS;BANDS;VIBRATIONS;MOLECULES;CLUSTERS;MOTIONS;MODEL