Abstract
Orbital vibronic coupling parameters for
C60+ were derived by using
frozen-phonon approach via density functional theory calculations with
hybrid B3LYP and CAM-B3LYP functional. Based on these derived vibronic
coupling parameters, the static Jahn-Teller effect of
C60+ were analyzed. At the global
minima of adiabatic potential energy surface (APES), the Jahn-Teller
deformation shows a D5d structure with stabilization
energies of 110 and 129 meV with B3LYP and CAM-B3LYP respectively. These
stabilization energies are two times larger than that in
C60-, suggesting the crucial role of
the dynamical Jahn-Teller effect in
C60+. Present coupling parameters
enable us to assess the actual situation of dynamical Jahn-Teller effect
in C60+ and also that of excited
C60 in combination with the established coupling
parameters for C60-.