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    Relativistic configuration-interaction perturbation-theory calculations of energy levels and g-factors in neutral plutonium

    Igor Savukov and James Colgan

    Phys. Rev. A 114, 042812 – Published 15 October, 2026

    DOI: https://doi.org/10.1103/7zmt-rxc4

    Abstract

    Neutral plutonium (Pu I) is an exceptionally complex atomic system owing to its eight valence electrons, strong valence-valence and valence-core correlations, and pronounced relativistic effects. The resulting high density of states and small energy separations among levels with the same total angular momentum J lead to strong configuration mixing, making reliable predictions of level energies and Landé g-factors particularly challenging. Configuration-interaction many-body perturbation theory (CIMBPT) can, in principle, treat these effects, but in practice often requires very large configuration spaces when the conventional Dirac-Hartree-Fock (DHF) starting potential is constructed for a closed-shell core. In this work, we employ a relativistic configuration-interaction perturbation-theory (CIPT) approach based on a DHF starting potential that explicitly includes six 5f electrons. This choice provides a more suitable starting Hamiltonian for Pu I than the conventional VN−M approximation used in CIMBPT, which for Pu I corresponds to removing all eight valence electrons (VN−8) in constructing the self-consistent potential. It improves single-configuration energies and enables a more efficient treatment of configuration mixing at substantially reduced computational cost. Benchmark comparisons with available experimental data demonstrate good overall agreement for both energies and Landé g-factors. The present results indicate that CIPT provides an efficient and practical framework for describing the low-energy electronic structure of complex actinides and can be extended to other heavy atoms relevant to precision spectroscopy and symmetry-violation studies.

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