Ab initio calculations of crystal-field for actinide dioxides
In this paper we report on large-scale multiconguration Dirac–Fock and relativistic conguration-interaction calculations in the framework of crystal-field theory of the actinide dioxides. In order to be able to perform such calculations the package of the relativistic atomic structure calculations GRASP2K has been extended. The correlation and relativistic effects were taken into account. Calculated crystal-field energy levels of actinide dioxides are compared with other theoretical and with experimental results based on inelastic neutron scattering measurements.
Keywords: crystal field, crystal-field splitting, multiconguration Dirac–Fock, uranium dioxide, neptunium dioxide, americium dioxide, plutonium dioxide
PACS: 31.15.A, 31.15.aj, 31.15.am, 31.15.V, 75.10.Dg