Electronic structure and spectroscopy of the five most stable isomers of C{sub 78} fullerene

Journal Article · Thu Sep 21 04:00:00 EDT 1995 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/j100038a013· OSTI ID:111217

Bendale, R D; Zerner, M C ^[1]

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1. 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, Journal Name: Journal of Physical Chemistry Journal Issue: 38 Vol. 99; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
66 PHYSICS
ELECTRON SPECTRA
ELECTRONIC STRUCTURE
FULLERENES
ISOMERIC NUCLEI
NUCLEAR MAGNETIC RESONANCE
NUMERICAL DATA
STABILITY
SYMMETRY