DOI

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.

Язык оригиналаанглийский
Номер статьи137825
Число страниц7
ЖурналChemical Physics Letters
Том756
DOI
СостояниеОпубликовано - окт 2020

    Предметные области Scopus

  • Физика и астрономия (все)
  • Физическая и теоретическая химия

ID: 61343566