A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO20/+/+2
Description:
The ground and excited states of neutral and cationic PuO and PuO2 have been studied with multiconfigurational quantum chemical methods followed by second order perturbation theory, the CASSCF/CASPT2 method. Scalar relativistic effects and spin-orbit coupling have been included in the treatment. As literature values for the ionization energy of PuO2 are in the wide range of ~;;6.6 eV to ~;;10.1 eV, a central goal of the computations was to resolve these discrepancies; the theoretical results in…
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Date:
December 8, 2008
Creator:
Gibson, John K.; La Macchia, Giovanni; Infante, Ivan; Gagliardi, Laura & Raab, Juraj
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Partner:
UNT Libraries Government Documents Department