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.

arXiv comment10 pages, 10 figures, 3 tables

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Cited by in corpus (3)

• Accurate prediction of the properties of materials using the CAM-B3LYP Density Functional
• Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of materials
• Jahn-Teller effect in cubic fullerides A${}_3$C${}_{60}$