Jahn-Teller instability in C6H6+ and C6H6- revisited

Details Jahn-Teller instability in C6H6+ and C6H6- revisited Jahn-Teller instability in C6H6+ and C6H6- revisited

2002-08-02

arxiv.org/abs/cond-mat/0208051v2

Phys. Rev. A 72, 012501 (2005).

Physics

Condensed Matter

6 pages, 3 figures

Scientific paper

10.1103/PhysRevA.72.012501

The benzene cation (C6H6+) has a doublet (e_{1g}) ground state in hexagonal ring (D_{6h}) geometry. Therefore a Jahn-Teller (JT) distortion will lower the energy. The present theoretical study yields a model Huckel-type Hamiltonian that includes the JT coupling of the e_{1g} electronic ground state with the two e_{2g} vibrational modes: in-plane ring-bending and C-C bond-stretching. We obtain the JT couplings from density functional theory (DFT), which gives a JT energy lowering of 970 cm^{-1} in agreement with previous quantum chemistry calculations. We find a non-adiabatic solution for vibrational spectra and predict frequencies shifts of both the benzene cation and anion, and give a reinterpretation of the available experimental data.

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