# Knowledge Bank

## University Libraries and the Office of the Chief Information Officer

The Knowledge Bank is scheduled for regular maintenance on Sunday, April 20th, 8:00 am to 12:00 pm EDT. During this time users will not be able to register, login, or submit content.

# AB INITIO STUDY OF THE AMERICYL AND CURYL IONS

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/18867

Files Size Format View
1998-RB-05.jpg 94.64Kb JPEG image

 Title: AB INITIO STUDY OF THE AMERICYL AND CURYL IONS Creators: Brozell, Scott R.; Pitzer, Russell M. Issue Date: 1998 Abstract: 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, $AmO^{2+}_{2}$. The RHF $\delta_{u}^{2}\phi_{u}^{1},^{4}\Phi_{u}$ 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 $solutions^{a}$ of $AmO^{1+}_{2}$. The SOCI ground state is $\delta_{a}^{2}\phi_{u}^{1},{^{4}}\Phi_{3/2u}$; the excited states are regular components from the above term followed by irregular components from the $\delta_{u}^{1}\phi_{u}^{2}m{^{1}}\Delta_{u}$ term. The low energy transitions are $f \to f$. Analogous calculations are planned for the curyl ion, $CmO^{2+}_{2}$. The actinides are modeled with relativistic effective core potentials and Gaussian correlation consistent double-zeta plus polarization (cc-p VDZ) basis sets. URI: http://hdl.handle.net/1811/18867 Other Identifiers: 1998-RB-05