Electron and nuclear spin polarization in Rb-Xe spin-exchange optical hyperpolarization
Hanni, Matti; Lantto, Perttu; Repiský, Michal; Mareš, Jiří; Saam, Brian; Vaara, Juha (2017-03-31)
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
© 2017 American Physical Society. Published in this repository with the kind permission of the publisher.
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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