University of Oulu

Rantaharju, J., Hanni, M., & Vaara, J. (2020). Polarization transfer in a spin-exchange optical-pumping experiment. Physical Review A, 102(3): 032813.

Polarization transfer in a spin-exchange optical-pumping experiment

Saved in:
Author: Rantaharju, Jyrki1,2; Hanni, Matti1,3; Vaara, Juha1
Organizations: 1NMR Research Unit, University of Oulu, P.O. Box 3000, FI-90014 Oulu, Finland
2Present address: School of Chemistry, University of Southampton, Southampton SO17 1BJ, United Kingdom
3Present address: Medical Research Center and Research Unit for Medical Imaging, Physics and Technology, P.O. Box 8000, FI-90014 University of Oulu, Finland; Dept. of Diagnostic Radiology, Oulu University Hospital, P.O. Box 50, FI-90029 Oulu, Finland
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 2.6 MB)
Persistent link:
Language: English
Published: American Physical Society, 2020
Publish Date: 2020-09-22


Spin-exchange optical pumping (SEOP) enables hyperpolarization of magnetic noble gas nuclei and allows enormously enhanced signal in nuclear magnetic resonance studies in materials, biosciences, and medicine. We model the dynamics of the SEOP process taking place in a Rb−129Xe gas mixture and shed light on how the different microscopic processes influence the macroscopic polarization transfer. For each Rb-Xe collision taking place in simulated molecular dynamics trajectory, we sample a time series of quantum-chemically preparametrized Hamiltonians. Combined electron and nuclear spin dynamics of each event is propagated by solving the corresponding Liouville–von Neumann equation. The rarely occurring, long-lived van der Waals molecules are seen to give the most significant contribution to polarization transfer under the simulated conditions (T=300 K, p=2.4 bar), in agreement with earlier findings. Besides the lifetime of the collision complex, the average and minimum Rb-Xe interatomic distances characterize the efficiency of the polarization transfer events. We obtain insight into magnetization transfer in both individual binary collisions and van der Waals complexes and demonstrate a stepwise buildup of 129Xe spin polarization upon bond-length oscillations in the latter.

see all

Series: Physical review. A
ISSN: 2469-9926
ISSN-E: 2469-9934
ISSN-L: 2469-9926
Volume: 102
Issue: 3
Article number: 032813
DOI: 10.1103/PhysRevA.102.032813
Type of Publication: A1 Journal article – refereed
Field of Science: 114 Physical sciences
116 Chemical sciences
Funding: Financial support has been obtained from the University of Oulu (Exactus doctoral program, Kvantum Institute) and the Academy of Finland (Project No. 296292).
Academy of Finland Grant Number: 296292
Detailed Information: 296292 (Academy of Finland Funding decision)
Copyright information: © 2020 American Physical Society. The final authenticated version is available online at