A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO(2)0/+/+2.
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 approximately 6.6 eV to approximately 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.
La Macchia
Giovanni
G
Department of Physical Chemistry, University of Geneva, 30 Quai Ernest Ansermet, CH-1211, Geneva, Switzerland.
Infante
Ivan
I
Raab
Juraj
J
Gibson
John K
JK
Gagliardi
Laura
L