A confinement induced spectroscopic study of noble gas atoms using equation of motion architecture: Encapsulation within fullerene's voids.

A relativistic study of spectroscopic properties of the endohedral fullerenes Ng@C (where Ng = He, Ne and q=0,±1,±2 are the charges) associated with the C molecule has been done using the equation of motion coupled cluster (EOM-CC) methodology. Specific properties estimated are the transition energies, dipole oscillator strengths, and transition probabilities for the low-lying excitations 1s(S) → 1snp (P) (n = 2, 3, 4) for He@C and 1s2s2p (S) → 1s2s2pns∕nd (P) (n = 3, 4) for Ne@C, which have been compared with those for the isolated atom to depict the confinement effect of the host molecule on the encapsulated atom. This is accomplished by introducing an effective potential to the atomic Hamiltonian induced by the fullerene moiety and its charge.