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

doi:10.1039/b810744k

A theoretical study of the ground state and lowest excited states of PuO^0/+/+2 and PuO₂^0/+/+2

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

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

39 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 language	English (US)
Pages (from-to)	7278-7283
Number of pages	6
Journal	Physical Chemistry Chemical Physics
Volume	10
Issue number	48
DOIs	https://doi.org/10.1039/b810744k
State	Published - 2008

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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.",

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AU - Gagliardi, Laura

PY - 2008

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AB - 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.

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A theoretical study of the ground state and lowest excited states of PuO^0/+/+2 and PuO₂^0/+/+2

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