Abstract
The infrared (IR) spectra are computed for compact polycyclic aromatic hydrocarbons (PAHs) with one five- or one seven-membered central ring, which have a bowl and saddle shape, respectively. In spite of the large geometric distortion compared with the planar PAHs with only six-membered rings, the IR spectra are surprisingly similar. Species with more than one five-membered ring show larger difference compared with typical PAHs. The C–C modes in the “ball” shaped C60 and C70 are shifted somewhat from those in typical PAHs. The ions of C60 and C70 show the typical enhancement of these modes compared with neutrals. Cases where the B3LYP method fail are discussed as is the choice of functional.
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