Shifts in the Optical Spectra of Doped Fullerenes

School of Physics and Astronomy, University of Nottingham, University Park, Nottingham NG7 2RD, UK 

ADVANCES IN QUANTUM CHEMISTRY, VOLUME 44 ISSN 0065-3276 DOI 10.1016/S0065-3276(03)44022-7 

Using a simple method of separating the two different contributions to the mode shifts, coupling constants were derived in Ref. [7] that are in good general agreement with those measured using PES. However, the simple interpretation used there has no firm theoretical foundation and so it remains uncertain as to whether 

The vibrational modes of the molecule also show a high degree of degeneracy so that only three of the 3N — 6 = 174 modes of vibration are non-degenerate, the normal modes transforming as  

The addition of a single electron to the neutral molecule results in an ion of Tlu symmetry. Group theory indicates that such an electronic level can only couple to the flg and hg modes and so we shall be mainly concerned with the doping shifts induced in the Raman spectra of the fullerides. The Tlu 8 hg JT problem has been well studied [5] and will not be discussed in any great detail here. In their treatment [6], Dunn and Bates used a Hamiltonian of the form 

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Vibronic-induced Shifts in the Optical Spectra of Doped Fullerenes... 

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