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

Abstract

The Jahn-Teller problems of C 60 anions involving t 1g next lowest unoccupied molecular orbital (NLUMO) were theoretically investigated. The orbital vibronic coupling parameters for the t 1g orbitals were derived from the Kohn-Sham orbital levels with hybrid B3LYP functional by the frozen phonon approach. With the use of these coupling parameters, the vibronic states of the first excited C − 60 were calculated, and were analyzed. The dynamical Jahn-Teller stabilization energy of the first excited C − 60 is stronger than that of the ground electronic states, resulting in two times larger splitting of vibronic levels than those of the ground state C − 60 . The present coupling parameters prompt us to understand more about the excited C 60 .