Electronic spectra of ytterbium fluoride from relativistic electronic structure calculations.

ABSTRACT: We report an investigation of the low-lying excited states of the YbF molecule-a candidate molecule for experimental measurements of the electron electric dipole moment-with 2-component based multi-reference configuration interaction (MRCI), equation of motion coupled cluster (EOM-CCSD) and the extrapolated intermediate Hamiltonian Fock-space coupled cluster (XIHFS-CCSD). Specifically, we address the question of the nature of these low-lying states in terms of configurations containing filled or partially-filled Yb 4f shells. We show that while it does not appear possible to carry out calculations with both kinds of configurations contained in the same active space, reliable information can be extracted from different sectors of Fock space-that is, by performing electron attachment and det

SUBMITTER: Pototschnig JV 

PROVIDER: S-EPMC8514048 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature