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

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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 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 ... continued below

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Gibson, John K.; La Macchia, Giovanni; Infante, Ivan; Gagliardi, Laura & Raab, Juraj December 8, 2008.

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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 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.

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  • Journal Name: Physical Chemistry Chemical Physics; Journal Volume: 10; Related Information: Journal Publication Date: December 2008

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  • Report No.: LBNL-1352E
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 970050
  • Archival Resource Key: ark:/67531/metadc929595

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  • December 8, 2008

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  • Nov. 13, 2016, 7:26 p.m.

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  • Nov. 18, 2016, 3:24 p.m.

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Gibson, John K.; La Macchia, Giovanni; Infante, Ivan; Gagliardi, Laura & Raab, Juraj. A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO20/+/+2, article, December 8, 2008; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc929595/: accessed September 20, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.