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Wenli Zou, Michael Filatov and Dieter Cremer Bondpseudorotation, Jahn-Teller, and pseudo-Jahn-Teller effects in the cyclopentadienyl cation and its pentahalogeno derivatives International Journal of Quantum Chemistry 112

Version of Record online: 27 APR 2012 | DOI: 10.1002/qua.24116

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Bondpseudorotation has been investigated so far only for a few small molecules. This work presents for the first time, the complete bondpseudorotation surface of cyclopentadienyl cations as spanned by newly developed deformation coordinates, which provide a quantitative assessment of Jahn-Teller and pseudo Jahn-Teller effects leading to bondpseudorotation. The pseudo Jahn-Teller effect turns out to be much more important than the Jahn-Teller effect despite of commonly spread assumptions.

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