# AB INITIO CALCULATIONS OF THE NEPTUNYL ION, $NpO^{2+}_{2}$ AND OF THE DIOXONEPTUNIUM(+) $ION, NpO^{+}_{2}$

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 Title: AB INITIO CALCULATIONS OF THE NEPTUNYL ION, $NpO^{2+}_{2}$ AND OF THE DIOXONEPTUNIUM(+) $ION, NpO^{+}_{2}$ Creators: Matsika, Spiridoula; Pitzer, Russell M. Issue Date: 1999 Publisher: Ohio State University Abstract: Spin-orbit Configuration Interaction calculations based on Relativistic Effective Core Potentials (RECPs) were used for the study of the linear $NpO^{2-}_{2}$ and $NpO^{+}_{2}$ ions. The ground state of $NpO^{2+}_{2}$ is $\frac{5}{2}u(^{2}\Delta_{u} + {^{2}}\Phi_{u})$ with equilibrium Np-O bond distance, $R = 1.66 {\AA}$ and symmetric stretch vibrational frequency, $\omega=1059 cm^{-1}. NpO^{+}_{2}$ has a $4_{9} (^{3}H_{4g}, \delta_{u}\phi_{u})$ ground state with $R=1.73 {\AA}$ and $\omega=913 cm^{-1}$. The spectra for both ions have $f\to f$ transitions at low energies and charge-transfer type transitions at higher energies. Description: Author Institution: Department of Chemistry, The Ohio State University URI: http://hdl.handle.net/1811/19387 Other Identifiers: 1999-RH-10