- Tytuł:
- Influence of Configuration Interaction on the Magnetic Circular Dichroism Spectra of C$\text{}_{60}$ Molecule
- Autorzy:
-
Pilch, M.
Pawlikowski, M. - Powiązania:
- https://bibliotekanauki.pl/articles/1929816.pdf
- Data publikacji:
- 1993-12
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
- 33.55.Be
- Opis:
- A$\text{}_{1}$/D$\text{}_{0}$ and D$\text{}_{0}$ characteristics of magnetic circular dichroism and absorption spectra are studied for the low-energy A$\text{}_{g}$ → T$\text{}_{1u}$ transitions in the C$\text{}_{60}$ 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$\text{}_{60}$ 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.
- Źródło:
-
Acta Physica Polonica A; 1993, 84, 6; 1049-1054
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki