On the rotational spectra of endohedral atoms at fullerenes: the off-centre case

A simple Hamiltonian describing the rotational dynamics of endohedral off-center atoms at fullerenes is reported. Using this Hamiltonian rotational spectra for Li +@C 60 are calculated and the effect of the angular dependence of the atom-cage potential energy on such spectra is evaluated. Complexity...

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Bibliographic Details
Published in:Chemical physics letters 1995-05, Vol.237 (1), p.115-122
Main Authors: Hernández-Rojas, J., Bretón, J., Gomez Llorente, J.M.
Format: Article
Language:English
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Summary:A simple Hamiltonian describing the rotational dynamics of endohedral off-center atoms at fullerenes is reported. Using this Hamiltonian rotational spectra for Li +@C 60 are calculated and the effect of the angular dependence of the atom-cage potential energy on such spectra is evaluated. Complexity, large density of transitions and the appearance of rotational oscillations and librational bands are the main features of the calculated spectra.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(95)00244-X