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    Université de Fribourg

    Density functional theory study of the multimode Jahn-Teller effect – ground state distortion of benzene cation

    Zlatar, Matija ; Brog, Jean-Pierre ; Tschannen, Alain ; Gruden-Pavlović, Maja ; Daul, Claude A.

    In: Progress in Theoretical Chemistry and Physics, 2012, vol. 23, p. 25-38

    The multideterminental-DFT approach performed to analyze Jahn-Teller (JT) active molecules is described. Extension of this method for the analysis of the adiabatic potential energy surfaces and the multimode JT effect is presented. Conceptually a simple model, based on the analogy between the JT distortion and reaction coordinates gives further information about microscopic origin of the JT...