15min:

SCOTT R. BROZELL AND RUSSELL M. PITZER, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

Restricted Hartree-Fock (RHF) and spin-orbit configuration-interaction (SOCI) calculations were performed on the ground and low-lying excited states

of the americyl ion, AmO₂²⁺. The RHF _u² \, _u¹ \, , ⁴_u ground state symmetric stretch potential energy curve yields a frequency of 900 cm^-1 compared to an experimental value of 730 cm^-1 from Raman spectroscopy on aqueous solutions\footnote G.~M.~Begun et al. , Inorg. Chem. \textbf23, 1914\>(1984). of AmO₂¹⁺. The SOCI ground state is _u² \, _u¹ \, , ⁴_3/2u; the excited states are regular components from the above term followed by irregular components from the _u¹ \, _u² \, , ⁴_u term. The low energy transitions are f-> f. Analogous calculations are planned for the curyl ion, CmO₂²⁺. The actinides are modeled with relativistic effective core potentials and Gaussian correlation consistent double-zeta plus polarization (cc-pVDZ) basis sets.