Reduction factors for the icosahedral T₁u x hg Jahn-Teller system
Qiu, Q. C. · Dunn, J. L. · Bates, C. A. · Abou-Ghantous, M. · Polinger, V. Z.
Original · EN
Reduction factors (RF), that are needed when modeling vibronic systems by an effective Hamiltonian in an electronic basis, are calculated for the T₁u x hg Jahn-Teller (JT) system. The results obtained will be useful when modeling the fullerene anion C₆0-, which is believed to exhibit a T₁u x hg JT effect in its ground state. First-order RF's are calculated using symmetry-adapted vibronic ground and tunneling states in which the system is allowed to tunnel between equivalent minima in the potential energy surface. The effect of anisotropy in the minima is also considered. Second-order RF's are calculated incorporating coupling to excited harmonic-oscillator states associated with the minima.
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