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Calculation of scalar nuclear spin-spin coupling in a noble-gas mixture

Author(s): Vaara, Juha; Romalis, Michael V

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Abstract: Indirect spin-spin interactions between nuclei bound in a molecule are well known in nuclear magnetic resonance, but such interactions between unbound atoms are less well studied and are often assumed to be zero. We present a precision calculation of this interaction between 129Xe and 3He nuclei in a gas. Relativistic, state-of-the-art electronic structure theory is used to compute the scalar coupling constant J (R) and the interatomic potential energy function V (R) as functions of the Xe-He internuclear distance R. Using virial expansion we find the nuclear spin enhancement factor κ = −0.0105 ± 0.0015, in excellent agreement with recent experiments. This interaction is particularly important for precision measurements using nuclear spin comagnetometers.
Publication Date: 12-Jun-2019
Citation: Vaara, Juha, Romalis, Michael V. (Calculation of scalar nuclear spin-spin coupling in a noble-gas mixture. Physical Review A, 99 (6), 10.1103/physreva.99.060501
DOI: doi:10.1103/physreva.99.060501
ISSN: 2469-9926
EISSN: 2469-9934
Language: en
Type of Material: Journal Article
Journal/Proceeding Title: Physical Review A
Version: Author's manuscript

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