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Jahn-Teller instability in C6H6+ and C6H6- revisited

Vasili Perebeinos·Philip B. Allen·Mark Pederson
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Abstract

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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Vasili Perebeinos, Philip B. Allen, Mark Pederson. 2003-03-12. Jahn-Teller instability in C6H6+ and C6H6- revisited. https://doi.org/10.1103/physreva.72.012501

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