University of Oulu

Hanni, M., Lantto, P., Repiský, M., Mareš, J., Saam, B., Vaara, J. (2017) Electron and nuclear spin polarization in Rb-Xe spin-exchange optical hyperpolarization. Physical Review A, 95 (3), 032509. doi:10.1103/PhysRevA.95.032509

Electron and nuclear spin polarization in Rb-Xe spin-exchange optical hyperpolarization

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Author: Hanni, Matti1,2,3,4; Lantto, Perttu4; Repiský, Michal5;
Organizations: 1Medical Research Center, University of Oulu and Oulu University Hospital, P.O. Box 8000, FI-90014 Oulu, Finland
2Department of Diagnostic Radiology, Oulu University Hospital, P.O. Box 50, FI-90029 Oulu, Finland
3Research Unit for Medical Imaging, Physics and Technology, University of Oulu, P.O. Box 8000, FI-90014 Oulu, Finland
4NMR Research Unit, University of Oulu, P.O. Box 3000, FI-90014 Oulu, Finland
5CTCC, Department of Chemistry, University of Tromsø, NO-9037 Tromsø, Norway
6Department of Physics and Astronomy, University of Utah, Salt Lake City, Utah 84112, USA
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 0.4 MB)
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Language: English
Published: American Physical Society, 2017
Publish Date: 2018-01-02


Spin-exchange optical hyperpolarization of 129Xe gas enhances the signal-to-noise ratio in nuclear magnetic resonance experiments. The governing parameter of the Rb-Xe spin-exchange process, the so-called enhancement factor, was recently reevaluated experimentally. However, the underlying hyperfine coupling and atomic interaction potential as functions of the internuclear distance of the open-shell Rb-Xe dimer have not been accurately determined to date. We present a piecewise approximation based on first-principles calculations of these parameters contributing to the NMR and EPR frequency shifts in the low-density Rb-Xe gas mixture of relevance to hyperpolarization experiments. Both Rb electron and 129Xe nuclear spin polarizations are estimated based on a combination of electronic-structure calculations, observed frequency shifts, and an estimate of the Rb number density. Finally, an expression for the enhancement factor in terms of modern electronic-structure theory is obtained.

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Series: Physical review. A
ISSN: 2469-9926
ISSN-E: 2469-9934
ISSN-L: 2469-9926
Volume: 95
Article number: 032509
DOI: 10.1103/PhysRevA.95.032509
Type of Publication: A1 Journal article – refereed
Field of Science: 114 Physical sciences
Funding: M.H. acknowledges funding from the Finnish Society of Sciences and Letters. P.L. is supported by the Academy of Finland, Project No. 285666. M.R. acknowledges support from the Research Council of Norway (RCN) through a Center of Excellence (CoE) Grant (Grant No. 179568) and the computational resources provided by the NOTUR high-performance computing program (Grant No. NN4654K). J.M. and J.V. have obtained support from the Academy of Finland (Projects No. 258565 and No. 296292), as well as from the People Programme (Marie Curie Actions) of the European Union's Seventh Framework Programme FP7/2007-2013 under REA Grant Agreement No. 317127
EU Grant Number: (317127) PNMR - Pushing the Envelope of Nuclear Magnetic Resonance Spectroscopy for Paramagnetic Systems. A Combined Experimental and Theoretical Approach
Academy of Finland Grant Number: 285666
Detailed Information: 285666 (Academy of Finland Funding decision)
258565 (Academy of Finland Funding decision)
296292 (Academy of Finland Funding decision)
Copyright information: © 2017 American Physical Society. Published in this repository with the kind permission of the publisher.