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

Ramanantoanina, Harry; Gruden-Pavlović, Maja; Zlatar, Matija; Daul, Claude

doi:10.1002/qua.24080

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

Ramanantoanina, Harry Department of Chemistry, University of Fribourg, Switzerland
Gruden-Pavlović, Maja Department of Chemistry, University of Fribourg, Switzerland - Department of General and Inorganic Chemistry, Faculty of Chemistry, University of Belgrade, Serbia
Zlatar, Matija Center for Chemistry, Institute of Chemistry, Technology and Metallurgy, University of Belgrade, Serbia
Daul, Claude Department of Chemistry, University of Fribourg, Switzerland

28.03.2012

Published in:

International Journal of Quantum Chemistry. - 2013, vol. 113, no. 6, p. 802-807

English The fullerene anion, C₆₀⁻, within the I_h 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 D_5d, D_3d, and D_2h. The last one completely removes the electronic degeneracy, whereas D_5d and D_3d structures are subject to further JT distortion, leading to C_2h 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 C₆₀⁻

Faculty

Faculté des sciences et de médecine

Department

Département de Chimie

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