3.2 Excited States Analysis
The electron present in the superatomic s-orbital of the ground state of
M@C20H20 (M = Li, Na,
Mg+) populates p-, d-, f-, g-superatomic orbitals in
excited states. Ab initio electron propagator theory methods are
ideal to study excited states of such systems efficiently with high
accuracy.42,43,47 Using D2, P3, and P3+ levels of this
theory excitation energies of M@C20H20(M = Li, Na, Mg+) were obtained by calculating the
vertical electron affinities of M@C20H20(M = Li+, Na+,
Mg2+). Computed electron attachment energies and
corresponding pole strengths of all the species are included in the
Tables S3, S5, S7, S9, S11, S13, S15, S17, S19, S21, and S23.