Assignment of the electronic states of DyF by 4-component relativistic CI

Abstract

We have revealed the electronic structure of the ground and excited states of the DyF molecule below 3.0 eV by applying the 4-component KRCI method. About 100 million Slater determinants are generated by single and double excitations from the reference space composed of the Dy (4f), (6s), and (6p) spinors. We have performed the CI calculations by the KRCI program parallized for the multi-core processor. The dominant configuration of the ground state (X(1)7.5) is (4f)9(6s)2 and those of the 4 low-lying excited states are (4f)10(6s)1. McCarthy et al. assigned the dominant configurations of the [19.3] and [20.3] states (at 2.39 eV and 2.52 eV) as (4f)9(6s)1(6p)1 from the spectroscopic study and the computation based on the ligand-field theory. However, we assinged them as (4f)10(6p)1 since their large Re's (3.88 au) are consistent with experiment.