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

TL;DR

This paper calculates reduction factors for the T_1u x h_g Jahn-Teller system, aiding the modeling of systems like the C_60- fullerene anion with complex vibronic interactions.

Contribution

It provides first- and second-order reduction factors for the T_1u x h_g Jahn-Teller system, including effects of anisotropy and tunneling, which were previously not comprehensively addressed.

Findings

First-order RFs calculated using symmetry-adapted states.

Second-order RFs incorporate coupling to excited states.

Results applicable to modeling the C_60- fullerene anion.

Abstract

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.