Jahn-Teller instability in C6H6+ and C6H6- revisited
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.
Keywords
Cite
@article{arxiv.cond-mat/0208051,
title = {Jahn-Teller instability in C6H6+ and C6H6- revisited},
author = {Vasili Perebeinos and Philip B. Allen and Mark Pederson},
journal= {arXiv preprint arXiv:cond-mat/0208051},
year = {2009}
}
Comments
6 pages, 3 figures