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The benzene cation (C6H6+) has a doublet (e_{1g}) ground state in hexagonalring (D_{6h}) geometry. Therefore a Jahn-Teller (JT) distortion will lower theenergy. The present theoretical study yields a model Huckel-type Hamiltonianthat includes the JT coupling of the e_{1g} electronic ground state with thetwo e_{2g} vibrational modes: in-plane ring-bending and C-C bond-stretching. Weobtain the JT couplings from density functional theory (DFT), which gives a JTenergy lowering of 970 cm^{-1} in agreement with previous quantum chemistrycalculations. We find a non-adiabatic solution for vibrational spectra andpredict frequencies shifts of both the benzene cation and anion, and give areinterpretation of the available experimental data.Comment: 6 pages, 3 figure

physical review. a, atomic, molecular, and optical physics/physical review, a, atomic, molecular, and optical physics

Reexamination of the Jahn-Teller instability in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi mathvariant="normal">C</mml:mi><mml:mn>6</mml:mn></mml:msub><mml:mmultiscripts><mml:mi mathvariant="normal">H</mml:mi><mml:mn>6</mml:mn><mml:none /><mml:none /><mml:mo>+</mml:mo></mml:mmultiscripts></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi mathvariant="normal">C</…

Reexamination of the Jahn-Teller instability inC6H6+andC