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Spin manipulation in atomic and molecular systems for nuclear spin applications

Chrysovalantis S. Kannis, R. Engels, T. El-Kordy, Nicolas Faatz, Simon Pütz, Verhoeven, Vincent Johannes, Theodore Peter Rakitzis, M. Büscher

Published Jan 1, 2026• 0 citations
Publisher

Abstract

Nuclear spin polarization has important applications across various fields, including physics andmedicine. It also offers several advantages, such as cross-section enhancement, in the five-nucleonfusion reactions, namely the D–T and D–$^3$He reactions. This work presents a theoretical studyof spin dynamics in the hyperfine regime for selected atomic and molecular systems and exploresalternative techniques to generate or enhance nuclear spin polarization in these systems. Particularemphasis is placed on coherent spin manipulation strategies and the role of hyperfine interactions intransferring angular momentum from electronic (in atoms) or rotational (in molecules) to nucleardegrees of freedom.

DOI
10.34734/fzj-2026-03760

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Nuclear spin polarization has important applications across various fields, including physics andmedicine. It also offers several advantages, such as cross-section enhancement, in the five-nucleonfusion reactions, namely the D–T and D–3^33He reactions. This work presents a theoretical studyof spin dynamics in the hyperfine regime for selected atomic and molecular systems and exploresalternative techniques to generate or enhance nuclear spin polarization in these systems. Particularemphasis is placed on coherent spin manipulation strategies and the role of hyperfine interactions intransferring angular momentum from electronic (in atoms) or rotational (in molecules) to nucleardegrees of freedom.
We study the polarization dynamics of the molecular rotation and the nuclear spin in the presence of magnetic fields, in the hydrogen isotope molecules, H2,D2{\mathrm{H}}_{2},\phantom{\rule{0.16em}{0ex}}{\mathrm{D}}_{2}H2​,D2​, and HD. If only the rotational or the nuclear angular momentum is polarized, polarization is transferred from one to the other and back in a oscillatory fashion, due to hyperfine quantum beats. Application of magnetic fields is shown to increase the frequencies of these oscillations and reduce their amplitude so that the polarization exchange can be strongly suppressed. We derive the time-averaged polarization as a function of the (static) magnetic field. Finally, we show, using continuous lasers, molecular beams, and static magnetic fields, that the molecular rotation polarization can be transferred and maintained in the nuclear spin, providing highly nuclear-spin-polarized molecules.
Solid-state nuclear magnetic resonance (NMR) has emerged as an important technique for material characterization, finding extensive applications across a diverse range of disciplines including physics, materials science, chemistry, and biology. Its utility stems from the ability to probe the local atomic environments and molecular dynamics within solid materials, which provides information on the composition of the material. In recent years, the scope of solid-state NMR has expanded into the realm of quantum information science and technology, where its abundant many-body interactions pulse control methodologies make it have significant research value and application potential. This paper offers a comprehensive overview of the research objects and theoretical underpinnings of solid-state NMR, delving into the critical nuclear spin interaction mechanisms and their corresponding Hamiltonian forms. These interactions, which include dipolar coupling, chemical shift anisotropy, and quadrupolar interactions, are fundamental to the interpretation of NMR spectra and the understanding of material properties at the atomic level. Moreover, the paper introduces typical dynamical control methods employed in the manipulation of solid-state nuclear spins. Techniques such as dynamical decoupling, which mitigates the effects of spin-spin interactions to extend coherence times, and magic-angle spinning, which averages out anisotropic interactions to yield high-resolution spectra. These methods are essential for enhancing the sensitivity and resolution of NMR experiments, enabling the extraction of detailed structural and dynamic information from complex materials. Then we introduce some recent advancements in quantum control based on solid-state NMR, such as nuclear spin polarization enhancement techniques, which include dynamic nuclear polarization (DNP) and cross polarization (CP), significantly boost the sensitivity of NMR measurements. Additionally, the control techniques of Floquet average Hamiltonians are mentioned, showcasing their role in the precise manipulation of quantum states and the realization of quantum dynamics. Finally, the paper presents a series of seminal research works that illustrate the application of solid-state NMR quantum control technologies in the field of quantum simulation. These studies demonstrate how solid-state NMR can be leveraged to simulate and investigate quantum many-body systems, providing valuable insights into quantum phase transitions, entanglement dynamics, and other phenomena relevant to quantum information science. By bridging the gap between fundamental research and practical applications, solid-state NMR continues to play a crucial role in advancing our understanding of quantum materials and technologies.
Among the possible types of magnetic dipole interactions in molecular systems, couplings between nuclear motion and the nuclear spin have probably received the least attention in molecular spectroscopy. Although very small in comparison to effects related to electron spin, this type of hyperfine interaction plays an important role in the NMR spectroscopy of molecular systems. While measurement and prediction of spin-rotation tensors are a common place, vibrationally induced effects still lack a comprehensive description. In this article we develop a generic, theoretical framework that is well embedded in modern electronic structure theory and inspired by the Breit-Pauli Hamiltonian for electronic interactions, distinguishing between nuclear spin-orbit and spin-other-orbit contributions. We show that the interaction of nuclear spins with pseudorotational excitations of highly symmetric molecules may lead to experimentally accessible hyperfine splittings in NMR spectra, triggered by infrared light.
The use of nuclear spins as physical sensing systems is disadvantaged by their low signal responsivity, particularly when compared to sensing techniques based on electron spins. This primarily results from the small nuclear gyromagnetic ratio and the difficulties in achieving high spin polarization. Here we develop a new approach to investigating the response of hyperpolarized molecular nuclear spins to magnetic fields and demonstrate orders-of-magnitude enhanced magnetic responsivity over state-of-the-art proton and Overhauser magnetometers. Using hyperpolarized molecules with proton spins, we report the realization of magnetic amplification in linear and nonlinear types. We further extend this amplification to hyperpolarized scalar-coupled multi-spin molecules and observe substantial magnetic amplification exceeding 10%. Moreover, we observe an anomalous amplification with dispersive frequency dependence that originates from magnetic interference effects. Our work highlights the potential of hyperpolarized molecular nuclear spins for use in a new class of quantum sensors, with promising applications in both applied and fundamental physics, including highly accurate absolute magnetometry and the exploration of axion-nucleon exotic interactions.
We discuss how nuclear spin can be highly polarized from the transfer of molecular rotational polarization via the hyperfine interaction, and how large atomic electronic polarization can be produced via molecular photodissociation with polarized light. In combination, these two pulsed-laser techniques can be used to produce highly polarized atoms at densities close to the density of the parent molecules. We compare these methods to existing methods for producing polarized atoms and present specific examples.
The theory of spin exchange between optically pumped alkali-metal atoms and noble-gas nuclei is presented. Spin exchange with heavy noble gases is dominated by interactions in long-lived van der Waals molecules. The main spin interactions are assumed to be the spin-rotation interactions $\ensuremath{\gamma}\stackrel{\ensuremath{\rightarrow}}{\mathrm{N}}\ifmmode\cdot\else\textperiodcentered\fi{}\stackrel{\ensuremath{\rightarrow}}{\mathrm{S}}$ between the rotational angular momentum $\stackrel{\ensuremath{\rightarrow}}{\mathrm{N}}$ of the alkali-metal---noble-gas pair and the electron spin $\stackrel{\ensuremath{\rightarrow}}{\mathrm{S}}$ of the alkali-metal atom, and the contact hyperfine interaction $\ensuremath{\alpha}\stackrel{\ensuremath{\rightarrow}}{\mathrm{K}}\ifmmode\cdot\else\textperiodcentered\fi{}\stackrel{\ensuremath{\rightarrow}}{\mathrm{S}}$ between the nuclear spin $\stackrel{\ensuremath{\rightarrow}}{\mathrm{K}}$ of the noble-gas atom and the electron spin $\stackrel{\ensuremath{\rightarrow}}{\mathrm{S}}$. Arbitrary values for KKK and for the nuclear spin III of the alkali-metal atom are assumed. Precise formal expressions for spin transfer coefficients are given along with convenient approximations based on a perturbation expansion in powers of ${(\frac{\ensuremath{\alpha}}{\ensuremath{\gamma}N})}^{2}$, a quantity which has been shown to be small by experiment.