Electronic structure and spectroscopy of the five most stable isomers of C{sub 78} fullerene
- Univ. of Florida, Gainesville, FL (United States)
Of the many possible isomers of C{sub 78} fullerene, five isomers, thought to be the most stable, have been examined using the semiempirical intermediate neglect of differential overlap INDO/1 and INDO/S models. Two of these structures have C{sub 2v} symmetry, two have D{sub 3h} symmetry, and one has D{sub 3} symmetry. An equilibrium geometry has been obtained for each of these isomers, and the relative stability has been determined. The electronic spectra have been computed using the INDO/S CI-singles model. The calculated spectra have been analyzed and compared to recent experimentally obtained spectra,{sup 7} confirming that the lowest energy isomers are of C{sub 2u} and D{sub 3} symmetry. 15 refs., 7 figs., 4 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 111217
- Journal Information:
- Journal of Physical Chemistry, Vol. 99, Issue 38; Other Information: PBD: 21 Sep 1995
- Country of Publication:
- United States
- Language:
- English
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