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

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.

10 pages, 10 figures, 3 tables