Low lying excitations of the Dynamical Jahn-Teller ions C_60^- and C_60^2-

TL;DR

This paper calculates the vibronic spectra of C60^- and C60^{2-} ions, revealing large splittings due to the dynamical Jahn-Teller effect, with implications for spectroscopic observations and Berry phase influence.

Contribution

It provides an accurate, exact diagonalization-based computation of the vibronic spectrum of fullerene ions considering the linear dynamical Jahn-Teller effect.

Findings

Large spectral splittings observed, detectable spectroscopically.

Lowest excitation symmetry linked to Berry phase effects.

Accurate modeling of vibronic coupling in fullerene ions.

Abstract

We compute the vibronic spectrum of gas phase fullerene negative ions C_{60}^{-} and C_{60}^{2-}. We treat accurately the linear dynamical Jahn-Teller of these ions in their ground state. In particular, coupling of the t_{1u} orbital to the eight H_g vibrational modes is handled by exact diagonalizations including up to six vibrons. The resulting spectrum is characterized by large splittings, which should be readily observable spectroscopically. The lowest excitation symmetry is argued to be related to the Berry phase present in this problem.