TY - JOUR

T1 - Diagonal and off-diagonal hyperfine structure matrix elements in KCs within the relativistic Fock space coupled cluster theory

AU - Oleynichenko, Alexander V.

AU - Skripnikov, Leonid V.

AU - Zaitsevskii, Andréi

AU - Eliav, Ephraim

AU - Shabaev, Vladimir M.

N1 - Publisher Copyright:
© 2020 Elsevier B.V.

PY - 2020/10

Y1 - 2020/10

N2 - 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.

AB - 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.

KW - Alkali diatomic molecules

KW - Core properties

KW - Molecular hyperfine structure

KW - Off-diagonal matrix elements

KW - Relativistic coupled cluster theory

UR - http://www.scopus.com/inward/record.url?scp=85088992935&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2020.137825

DO - 10.1016/j.cplett.2020.137825

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AN - SCOPUS:85088992935

SN - 0009-2614

VL - 756

JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 137825

ER -