Get access

Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion

Authors

  • Harry Ramanantoanina,

    1. Department of Chemistry, University of Fribourg, Chemin du Musée 9, CH-1700 Fribourg, Switzerland
    Search for more papers by this author
  • Maja Gruden-Pavlovic,

    Corresponding author
    1. Department of Chemistry, University of Fribourg, Chemin du Musée 9, CH-1700 Fribourg, Switzerland
    2. Department of General and Inorganic Chemistry, Faculty of Chemistry, University of Belgrade, Studentski trg 12–16, 11000 Belgrade, Serbia
    • Department of Chemistry, University of Fribourg, Chemin du Musée 9, CH-1700 Fribourg, Switzerland
    Search for more papers by this author
  • Matija Zlatar,

    1. Center for Chemistry, Institute of Chemistry, Technology and Metallurgy, University of Belgrade, Studentski trg 12–16, 11000 Belgrade, Serbia
    Search for more papers by this author
  • Claude Daul

    1. Department of Chemistry, University of Fribourg, Chemin du Musée 9, CH-1700 Fribourg, Switzerland
    Search for more papers by this author

Abstract

The fullerene anion, C60, within the Ih point group, is a spherical molecule subject to the T ⊗ h Jahn–Teller (JT) distortion. The descent in symmetry goes to the three epikernel subgroups, namely D5d, D3d, and D2h. The last one completely removes the electronic degeneracy, whereas D5d and D3d structures are subject to further JT distortion, leading to C2h minimum energy structure. The multideterminantal density functional theory approach was applied to calculate the JT parameters for all seven different structures of lower symmetry. The multimode problem in this system was addressed using the intrinsic distortion path method, in which the JT distortion is expressed as a linear combination of all totally symmetric normal modes in the particular low symmetry minimum energy conformation. Results obtained by both methods are consistent and give direct insight into the coupling of electronic distribution and nuclear movements in Cmath image. © 2012 Wiley Periodicals, Inc.

Get access to the full text of this article

Ancillary