Reduction factors for the icosahedral T_1u x h_g Jahn-Teller system

Details Reduction factors for the icosahedral T_1u x h_g Jahn-Teller system Reduction factors for the icosahedral T_1u x h_g Jahn-Teller system

2002-07-31

arxiv.org/abs/cond-mat/0207737v1

PRB v62, n23, 16155 (2000)

Physics

Condensed Matter

Materials Science

Published as PRB 2000

Scientific paper

Reduction factors (RF), that are needed when modeling vibronic systems by an effective Hamiltonian in an electronic basis, are calculated for the T_1u x h_g Jahn-Teller (JT) system. The results obtained will be useful when modeling the fullerene anion C_60-, which is believed to exhibit a T_1u x h_g 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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