Electric and magnetic properties of fullerenes

We present fully analytical ab initio calculations of the electric polarizability, the second hyperpolarizability, and the magnetizability of the fullerenes C70 and C84 at the self-consistent field level of theory using large basis sets and—in the case of the magnetizability—London atomic orbitals in order to obtain gauge-origin independent results. These calculations are the first ab initio studies of such properties for C70 and C84, and all results are expected to be of near Hartree–Fock limit quality. By comparison with similar results reported earlier for C60, valuable insight into the electronic structure of the fullerenes is obtained.