Quantum‐chemical investigation of Buckminsterfullerene and related carbon clusters (I): The electronic structure and UV spectra of Buckminsterfullerene, and other C60 cages

The electronic structure of C60 cages are examined by use of the INDO and INDO/CI methods. The calculated spectrum of Buckminsterfullerene has one allowed low‐lying band at 27,300 cm−1, to be compared with an experimental value of 25,900 cm−1. These calculations suggest that other cage structures are not stable, or they are not ground state singlets.