Jahn-Teller Distorted Excited States of C60

  • P. R. Surján
  • K. Németh
  • L. Udvardi
Conference paper
Part of the Springer Series in Solid-State Sciences book series (SSSOL, volume 117)

Abstract

The geometrical and electronic structure of various excited states of the C60 molecule is determined by a semi-empirical extended Hubbard model. The Jahn-Teller distortions are found to be small in terms of bond length changes (max. 0.02 Å). Triplet excited states of symmetries D 5d and D 2h have been found to be 0.089 eV and 0.040 eV below the icosahedral state. Other symmetries as D 3d can also be located but they are of higher energies. The triplet ground state in solution is predicted to have D 5d symmetry, while the D 2h state is likely the lowest triplet in the solid phase.

Keywords

Bond Order Ground State Geometry Icosahedral Symmetry Triplet Ground State Distortion Energy 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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Copyright information

© Springer-Verlag Berlin Heidelberg 1993

Authors and Affiliations

  • P. R. Surján
    • 1
  • K. Németh
    • 1
  • L. Udvardi
    • 2
  1. 1.Dept. of Theoretical ChemistryEötvös UniversityBudapest 112Hungary
  2. 2.Quantum Theory GroupInstitute of Physics, TU BudapestBudapestHungary

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