The four-component relativistic Fock space coupled cluster method is used to describe the magnetic hyperfine interaction in low-lying electronic states of the KCs molecule. Both diagonal and off-diagonal matrix elements as functions of the internuclear separation R are calculated within the finite-field scheme. The resulting matrix elements exhibit very weak dependence on R for the separations exceeding 8 Å, whereas in the vicinity of the ground-state equilibrium the deviation of molecular HFS matrix elements from the atomic values reaches 15%. The dependence of the computed HFS couplings on the level of core correlation treatment is discussed.

Original languageEnglish
Article number137825
Number of pages7
JournalChemical Physics Letters
Volume756
DOIs
StatePublished - Oct 2020

    Research areas

  • Alkali diatomic molecules, Core properties, Molecular hyperfine structure, Off-diagonal matrix elements, Relativistic coupled cluster theory, STATES, DIPOLE

    Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

ID: 61343566