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

✍ Scribed by Jikang Feng; Jun Li; Zhizhong Wang; Michael C. Zerner

• Publisher: John Wiley and Sons
• Year: 1990
• Tongue: English
• Weight: 314 KB
• Volume: 37
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560370426

✦ Synopsis

Abstract

The electronic structure of C~60~ 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.