Diagonal and off-diagonal hyperfine structure matrix elements in KCs within the relativistic Fock space coupled cluster theory

Alexander V. Oleynichenko*, Leonid V. Skripnikov, Andréi Zaitsevskii, Ephraim Eliav, Vladimir M. Shabaev

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

Abstract

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
JournalChemical Physics Letters
Volume756
DOIs
StatePublished - Oct 2020

Funding

FundersFunder number
Russian Foundation for Basic Research19-33-50122, 19-33-50122 ⧹19
National Rehabilitation Center

    Keywords

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

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