Configuration–Interaction Perturbation Theory Calculations of Pu II

Abstract

Configuration–interaction perturbation theory (CI–PT) is applied to calculations of low-energy states of Pu II. This ion is quite challenging due to a large number of possible determinants arising from seven valence electrons and strong relativistic effects. The CI–PT calculations agree with experiments for the energies and g-factors for many low-energy states that allowed positive identification of the theoretical levels. Isotope shifts were also used to aid in identification, and, in case of the odd states, fitting with three independent parameters was used to match theoretical isotope shifts to the experimental values with good accuracy. The CI–PT approach tested here on the Pu II ion can be generally used to calculate properties of many complex atoms, including U I that can find application in fundamental and applied science.

Relativistic Configuration-Interaction and Perturbation Theory Calculations for Heavy Atoms

“…CI-perturbation theory (CI-PT) was used to calculate Pu II energy levels [43]. CI-PT approach is another promising method for ab initio calculations in cases where many valence electrons are present.…”