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

School of Chemistry

Tel Aviv University

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

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

Keywords

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

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2020.137825

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@article{8597aec3968e4bcd8d0f8db5f23d2120,

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",

month = oct,

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

language = "الإنجليزيّة",

volume = "756",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

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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.

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

M3 - مقالة

SN - 0009-2614

VL - 756

JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 137825

ER -

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

Abstract

Keywords

All Science Journal Classification (ASJC) codes

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