# Dynamical Jahn-Teller effect in the first excited C$_{60}^-$

## TL;DR

This study theoretically investigates the dynamical Jahn-Teller effect in the first excited state of C60 anions, revealing stronger stabilization compared to the ground state through derived vibronic coupling parameters and Hamiltonian diagonalization.

## Contribution

It provides a detailed theoretical analysis of the dynamical Jahn-Teller effect in excited C60 anions, including derivation of vibronic coupling parameters and energy stabilization insights.

## Key findings

- Dynamical Jahn-Teller stabilization energy is stronger in the first excited state.
- Orbital vibronic coupling parameters were derived from Kohn-Sham orbitals.
- Exact diagonalization of the Hamiltonian was used to analyze vibronic states.

## Abstract

The Jahn-Teller effect of C$_{60}$ anions in the first electronically excited states was theoretically investigated. The orbital vibronic coupling parameters for the $t_{1g}$ next lowest unoccupied molecular orbitals were derived from the Kohn-Sham orbital levels with hybrid B3LYP functional by using the frozen phonon approach. With the use of these coupling parameters, the vibronic states of the first excited C$_{60}^-$ were derived by exactly diagonalizing the dynamical Jahn-Teller Hamiltonian. The dynamical Jahn-Teller stabilization energy of the first excited C$_{60}^-$ is stronger than that of the ground electronic states.