Jahn‐Teller Effects in the C₆₀²⁺ Cation

Abstract

The linear (h _u ⁺)²⊗ h _b Jahn‐Teller system is studied analytically as a model for the effects of vibronic coupling in the C₆₀ ²⁺ molecular cation. The unitary shift transformation method is used to obtain the states associated with the D _2h minima in the lowest adiabatic potential energy surface (APES), which are good eigenstates of the system as a whole in the very strong coupling limit. In finite coupling, the projection operator technique is used to derive the symmetry‐adapted states, which are linear combinations of the states associated with the D _2h minima. Expressions for the corresponding energies are derived and plotted as a function of the coupling constant K _{Hh b} .

Keywords:

• C₆₀ ²⁺
• Jahn‐Teller effect
• APES