Influence of Configuration Interaction on the Magnetic Circular Dichroism Spectra of C_{60} Molecule

• Authors: M. Pilch , M. Pawlikowski
• Languages of publication: EN

Abstracts

EN

A_{1}/D_{0} and D_{0} characteristics of magnetic circular dichroism and absorption spectra are studied for the low-energy A_{g} → T_{1u} transitions in the C_{60} 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 C_{60} 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.

Keywords

EN

33.55.Be

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 1993
• Volume: 84
• Issue: 6
• Pages: 1049-1054

Dates

published

1993-12

received

1993-07-30

Contributors

author

M. Pilch

• Department of Theoretical Chemistry, Jagiellonian University, Ingardena 3, 30-060 Kraków, Poland

author

M. Pawlikowski

• Department of Theoretical Chemistry, Jagiellonian University, Ingardena 3, 30-060 Kraków, Poland

Identifiers

DOI

10.12693/APhysPolA.84.1049