EXPERIMENT VERSUS TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY PREDICTIONOF FULLERENE ELECTRONIC ABSORPTION

Time dependent density functional theory (TDDFT) was applied to a desc ription of optically allowed electronic transitions for C-60 (I-h), C- 70 (D-5h), C-76 (D-2), C-78 (C-2v), C-78 (C-2v'), C-78 (D-3), C-78 (D- 3h), C-78 (D-3h'), and C-80 (D-2) We present a detailed comparison of experiment (solution spectra in toluene and n-hexane) and theory (vibr ationless/gas phase) for all fullerenes-except C-78 (D-3h, D-3h') whic h have not yet been isolated. The level of agreement is good enough to allow assignment of dominant spectral features.