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

doi:10.1016/j.cplett.2020.137825

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

School of Chemistry

Research output: Contribution to journal › Article › peer-review

15 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 language	English
Article number	137825
Journal	Chemical Physics Letters
Volume	756
DOIs	https://doi.org/10.1016/j.cplett.2020.137825
State	Published - Oct 2020

Funding

Funders	Funder number
Russian Foundation for Basic Research	19-33-50122, 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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10.1016/j.cplett.2020.137825

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

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 {\AA}, 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.",

keywords = "Alkali diatomic molecules, Core properties, Molecular hyperfine structure, Off-diagonal matrix elements, Relativistic coupled cluster theory",

author = "Oleynichenko, {Alexander V.} and Skripnikov, {Leonid V.} and Andr{\'e}i Zaitsevskii and Ephraim Eliav and Shabaev, {Vladimir M.}",

note = "Publisher Copyright: {\textcopyright} 2020 Elsevier B.V.",

year = "2020",

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doi = "10.1016/j.cplett.2020.137825",

language = "אנגלית",

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AU - Oleynichenko, Alexander V.

AU - Skripnikov, Leonid V.

AU - Zaitsevskii, Andréi

AU - Eliav, Ephraim

AU - Shabaev, Vladimir M.

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

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VL - 756

JO - Chemical Physics Letters

JF - Chemical Physics Letters

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ER -

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

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