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Magnetic circular dichroism (MCD) study of low-energy1Ag→1T1utransitions in fullerene

Chemical Physics
Publication Date
DOI: 10.1016/0301-0104(93)80122-p


Abstract The SCFPPP-CI method has been applied to calculate A 1/ D 0 and B 0/ D 0 MCD characteristics for several 1A g→ 1T 1u transitions in the C 60 cage isomer. The calculation performed in the full CI-1 scheme have indicated the presence of large magnetic moments in the five low-energy T 1u states. The sign and magnitude of the A 1/ D 0 ratio for the lowest energy transition was found to be in agreement with experiment. The calculated A 1/ D 0 ratio for the most intense transition was found to be at variance with the published interpretation of experimental data. We argue that this may be due to the neglect of a close-lying higher energy state in the moment analysis of the experimental spectra.

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