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Quantum‐chemical investigation of Buckminsterfullerene and related carbon clusters (I): The electronic structure and UV spectra of Buckminsterfullerene, and other C 60 cages
Author(s) -
Feng Jikang,
Li Jun,
Wang Zhizhong,
Zerner Michael C.
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560370426
Subject(s) - buckminsterfullerene , fullerene , chemistry , electronic structure , spectral line , ground state , carbon fibers , quantum chemical , molecular physics , atomic physics , crystallography , computational chemistry , molecule , materials science , physics , organic chemistry , composite number , composite material , astronomy
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.