A Theoretical Study of the Ground State and Lowest Excited States of PuO0/+/+2 and PuO(2)0/+/+2.

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

Research output: Contribution to JournalArticleAcademicpeer-review


The ground and excited states of neutral and cationic PuO and PuO 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 PuO are in the wide range of [similar]6.6 eV to [similar]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 PuO are in good agreement with the experimental values.
Original languageEnglish
Pages (from-to)7278-7283
Number of pages6
JournalPhysical chemistry chemical physics PCCP
Issue number48
Publication statusPublished - 3 Nov 2008
Externally publishedYes


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