C60+ and B80+: A Comparative Study of the Jahn-Teller Effect

H Ramanantoanina, J T Muya, A Ceulemans, C Daul
2013 Journal of Physics, Conference Series  
The ground state wave function of the neutral icosahedral C 60 and B 80 belong to the totally symmetric representation, where the HOMOs are fivefold degenerate and form the basis of the H u representation of the I h point group. Hence both C 60 + , and B 80 + are prone to a molecular distortion of the Jahn-Teller type. Density Functional Theory calculation is applied and revealed that a minimum energy configuration in D 5d point group is obtained for C 60 + ; whereas a slight S 6 distortion of
more » ... D 3d nuclear configuration is obtained for B 80 + . Thus the vibronic coupling between the 2 H u electronic states of both systems with the degenerate normal modes in the I h point group are analysed and presented here in a comparative point of view. Moreover, a simple and efficient procedure, which is fully non-empirical, based on the harmonic approximation, is presented in order to calculate the Jahn-Teller parameters and the first order vibronic coupling coefficient.
doi:10.1088/1742-6596/428/1/012005 fatcat:etiz74j4inbohfx2sndqyfgq5e