Abstract
The structure of the CF 3 2+ dication was studied by means of different ab initio methods. The previously reported D 3h structure was found to be a minimum only at the Hartree–Fock level, while it corresponds to a higher order saddle point on correlated potential energy surfaces. The calculated adiabatic ionization energy for CF 3 2+ leading to a C 2 v symmetric dication of 26.80 eV is in very good agreement with the experimental value of 26.30 ± 0.4 eV.
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