Standard

Diagonal and off-diagonal hyperfine structure matrix elements in KCs within the relativistic Fock space coupled cluster theory. / Oleynichenko, Alexander V.; Skripnikov, Leonid V.; Zaitsevskii, Andréi; Eliav, Ephraim; Shabaev, Vladimir M.

In: Chemical Physics Letters, Vol. 756, 137825, 10.2020.

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

Harvard

Oleynichenko, AV, Skripnikov, LV, Zaitsevskii, A, Eliav, E & Shabaev, VM 2020, 'Diagonal and off-diagonal hyperfine structure matrix elements in KCs within the relativistic Fock space coupled cluster theory', Chemical Physics Letters, vol. 756, 137825. https://doi.org/10.1016/j.cplett.2020.137825

APA

Oleynichenko, A. V., Skripnikov, L. V., Zaitsevskii, A., Eliav, E., & Shabaev, V. M. (2020). Diagonal and off-diagonal hyperfine structure matrix elements in KCs within the relativistic Fock space coupled cluster theory. Chemical Physics Letters, 756, [137825]. https://doi.org/10.1016/j.cplett.2020.137825

Vancouver

Oleynichenko AV, Skripnikov LV, Zaitsevskii A, Eliav E, Shabaev VM. Diagonal and off-diagonal hyperfine structure matrix elements in KCs within the relativistic Fock space coupled cluster theory. Chemical Physics Letters. 2020 Oct;756. 137825. https://doi.org/10.1016/j.cplett.2020.137825

Author

Oleynichenko, Alexander V. ; Skripnikov, Leonid V. ; Zaitsevskii, Andréi ; Eliav, Ephraim ; Shabaev, Vladimir M. / Diagonal and off-diagonal hyperfine structure matrix elements in KCs within the relativistic Fock space coupled cluster theory. In: Chemical Physics Letters. 2020 ; Vol. 756.

BibTeX

@article{a4cadebef023424cbf952b784b954d53,
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, STATES, DIPOLE",
author = "Oleynichenko, {Alexander V.} and Skripnikov, {Leonid V.} and Andr{\'e}i Zaitsevskii and Ephraim Eliav and Shabaev, {Vladimir M.}",
year = "2020",
month = oct,
doi = "10.1016/j.cplett.2020.137825",
language = "English",
volume = "756",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

RIS

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

KW - STATES

KW - DIPOLE

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

UR - https://www.mendeley.com/catalogue/b7f9316f-045c-38eb-9199-444dd1a8eea3/

U2 - 10.1016/j.cplett.2020.137825

DO - 10.1016/j.cplett.2020.137825

M3 - Article

AN - SCOPUS:85088992935

VL - 756

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

M1 - 137825

ER -

ID: 61343566