University of Oulu

Vaara, J., & Romalis, M. V. (2019). Calculation of scalar nuclear spin-spin coupling in a noble-gas mixture. Physical Review A, 99(6).

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

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Author: Vaara, Juha1; Romalis, Michael V.2
Organizations: 1NMR Research Unit, University of Oulu, P.O. Box 3000, FI-90014 Oulu, Finland
2Department of Physics, Princeton University, Princeton, New Jersey 08544, USA
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 0.7 MB)
Persistent link:
Language: English
Published: American Physical Society, 2019
Publish Date: 2019-06-17


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.

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Series: Physical review. A
ISSN: 2469-9926
ISSN-E: 2469-9934
ISSN-L: 2469-9926
Volume: 99
Issue: 6
Article number: 060501
DOI: 10.1103/PhysRevA.99.060501
Type of Publication: A1 Journal article – refereed
Field of Science: 114 Physical sciences
116 Chemical sciences
Funding: Academy of Finland (Grant No. 296292) and University of Oulu (Kvantum Institute) are thanked for financial support, as well as CSC-IT Center for Science (Espoo, Finland) and Finnish Grid and Cloud Infrastructure (persistent identifier urn:nbn:fi:research-infras-2016072533), for computational resources.
Academy of Finland Grant Number: 296292
Detailed Information: 296292 (Academy of Finland Funding decision)
Dataset Reference: The formula of the HFD-B potential and fit parameters for both V (R) and J(R):
Copyright information: © 2019 American Physical Society. All rights reserved. Published in this repository with the kind permission of the publisher.