ROTATIONAL SPECTRA FOR OFF-CENTER ENDOHEDRAL ATOMS AT C-60 FULLERENE

摘要

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. (C) 1996 American Institute of Physics. [References: 30]