Knowledge Bank

The energy-level splittings of the 5$f7$ nominal $\mathrm{<mrow\; data-mjx-texclass="ORD">8</mrow>}S7/2$ ground-state of $Am2+$ in an octahedral site of $CaF2$ were studied using ab initio quantum chemical methods. The $CaF2$ host was modeled with a large finite cluster of ions which approximate the Madelung potential of the crystal $latticea$. The potential energy curve for the symmetric stretch of the nearest-neighbour fluoride ions was calculated. The actinide dopant was treated with relativistic core potentials and Gaussian double-zeta basis sets.