Abstract
AbstractJahn‐Teller effect of C60 monoanion in the first electronically excited states was theoretically investigated. The orbital vibronic coupling parameters for t1g next lowest unoccupied molecular orbitals were derived from the Kohn‐Sham orbital levels calculated using a frozen phonon approach with both hybrid B3LYP and CAM‐B3LYP functionals, which take long‐range interaction correction into consideration. With these coupling parameters, the vibronic states of first excited were derived by exactly diagonalizing dynamical Jahn‐Teller Hamiltonian. The results showed that dynamical Jahn‐Teller effects are more significant in the first excited than those in the ground electronic states. This work also clarified that CAM‐B3LYP gives results closer to experimental data than B3LYP.
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