Influence of Configuration Interaction on the Magnetic Circular Dichroism Spectra of C60 Molecule
M. Pilch and M. Pawlikowski
Department of Theoretical Chemistry, Jagiellonian University, Ingardena 3, 30-060 Kraków, Poland
Received: July 30, 1993
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A1/D0 and D0 characteristics of magnetic circular dichroism and absorption spectra are studied for the low-energy Ag → T1u transitions in the C60 molecule in terms of the self-consistent field Parieser-Parr-Pople method applied in the full configuration interaction-1 treatment. The effects are discussed at different levels of configuration interaction and the results are compared to the earlier ones obtained From the CNDO/S method. We argue that the earlier treatment fails to account correctly for the experimental magnetic circular dichroism and absorption spectra of C60 molecule. This is most probably due to deficiency of the configuration interaction basis set and/or to the intrinsic parametrization of complete neglect of differential overlap method.
DOI: 10.12693/APhysPolA.84.1049
PACS numbers: 33.55.Be