A curious case of hybrid photoionization of (Mg@C₆₀)⁺ molecular cation

The closeness of Mg 3s and C₆₀ HOMO level-energies in Mg@C₆₀ suggests that the total ground state energies of its cation with configurations Mg⁺@C₆₀ and Mg@C₆₀⁺ are comparable. This near-degeneracy ensures hybridization between these configurations in the photoionization of singly-charged (Mg@C₆₀)⁺ cation. We investigate the effect of this hybridization by comparing the photoionization properties of each configuration with that of their hybrid in equal proportion of mixing at the level of photo-amplitudes.  The calculation is performed in the framework of linear-response density functional theory (DFT) with the dipole response of the system to the incoming radiation [1]. The Kohn-Sham equations of the delocalized valence electrons are solved to obtain the ground state structures while the cage of 60 C⁴⁺ ions is jelliumized [2]. Results of cross sections, emission phases and Wigner time delays will be presented in the conference.