A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO20/+/+2

Giovanni La Macchia, Ivan Infante, Juraj Raab, John K. Gibson, Laura Gagliardi

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32 Scopus citations

Abstract

The ground and excited states of neutral and cationic PuO and PuO 2 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 indicate that the ionization energy is near the lower end of this range. The calculated ionization energies for PuO, PuO+ and PuO2 + are in good agreement with the experimental values.

Original languageEnglish (US)
Pages (from-to)7278-7283
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume10
Issue number48
DOIs
StatePublished - 2008

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