Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT

ABSTRACT - Internet Electron. J. Mol. Des. October 2003, Volume 2, Number 10, 690-701

Quantum Chemical Calculation of the Ground State Geometry and Vibrational Frequencies for the C60+ Ion Imre Bakó, Gábor Schubert, and László Nemes Internet Electron. J. Mol. Des. 2003, 2, 690-701

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Abstract:
Theoretical calculations for the fullerene cation are important for several aspects. Jahn-Teller vibronic interactions are symmetry-allowed in this ion and the expectation is that such interactions lead to static geometrical effects. In addition it is interesting to study the change of the vibrational spectrum of C₆₀ upon ionization. We have used semi-empirical AM1/UHF and PM3/UHF and density functional theoretical methods (B3LYP and LDA) to calculate the electronic ground state equilibrium geometry and vibrational frequencies for C₆₀⁺. A small but significant reduction from icosahedral symmetry to D_5d obtained from DFT calculations without symmetry constraints supports the presence of static Jahn-Teller distortions. Structure optimizations constrained to D_5d and D_3d symmetry have also been carried out. The JT stabilization energy in the D_5d and D_3d structures is estimated according to two different methods. Vibrational frequencies calculated at B3LYP/6-31G level for the fullerene cation of D_5d geometry are reported and compared to literature values of neutral C₆₀.

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