27–29 Nov 2024
CERN
Europe/Zurich timezone

Nuclear magnetic dipole moments of As and Sb isotopes from ab initio NMR shielding calculations and NMR experiments

27 Nov 2024, 18:01
1m
61/1-201 - Pas perdus - Not a meeting room - (CERN)

61/1-201 - Pas perdus - Not a meeting room -

CERN

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Poster (In person) Poster session

Speaker

Andrej Hurajt (Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University in Bratislava, Mlynská dolina, Ilkovičova 6, 842 15 Bratislava, Slovak republic)

Description

Accurate NMR shielding constants for arsenic (As) and antimony (Sb) in the AsF$_6^{-}$, AsO$_4^{3-}$, SbCl$_6^{-}$, and SbF$_6^{-}$ complexes were calculated using both non-relativistic coupled cluster methods and relativistic four-component density functional theory (DFT). The magnetic dipole moments of the $^{75}$As, $^{121}$Sb, and $^{123}$Sb nuclei were redetermined, leading to revised recommended reference values. The updated nuclear magnetic dipole moments are $\mu$($^{75}$As) = 1.43711(4) $\mu_N$, $\mu$($^{121}$Sb) = 3.35540(33) $\mu_N$, and $\mu$($^{123}$Sb) = 2.54389(25) $\mu_N$, correcting previous systematic errors of up to 0.008 $\mu_N$ in earlier reference data. These magnetic dipole moments provide reliable references in nuclear physics, becoming the reference for magnetic moments in isotopic series of radioactive/exotic nuclei.

Primary author

Andrej Hurajt (Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University in Bratislava, Mlynská dolina, Ilkovičova 6, 842 15 Bratislava, Slovak republic)

Co-authors

Dr Dariusz Kedziera (Faculty of Chemistry, Nicolaus Copernicus University in Toruń, Gagarina 7, 87-100 Toruń, Poland) Anna Kaczmarek-Kedziera (Faculty of Chemistry, Nicolaus Copernicus University in Toruń, ul. Gagarina 7, 87-100 Toruń, Poland) Dr Andrej Antušek (Slovak University of Technology in Bratislava, ATRI, Faculty of Materials Science and Technology in Trnava, J. Bottu 25, 917 24 Trnava, Slovak Republic)

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