Knowledge Bank

Uranocene, $U(C8H8)7$, is a $D8h$ actinide analog of ferrocene. Valence electronic wavefunctions are computed using core and spin-orbit potentials provided by P. Christiansen. Double-zeta level basis sets are used in the valence regions. The structural features investigated are the barrier to ring rotation and the out-of-plane position of the H atoms. Excited states correspond both to excitations among the 5f-like orbitals and to ligand-to-metal transitions. A number of positive ion states were investigated for comparison with the photoelectron spectrum. All calculations were done with configuration-interaction (including spin-orbit) wavefunctions of modest length.