Theory of single molecule NMR detected by real time ESR

Abstract

In relation to recent experimental data [Y. Manassen et al., J. Mag, Res. {\bf 374}, 107863 (2025)] , we develop a theory framework for demonstrating the feasibility of detecting sharp Nuclear Magnetic Resonance (NMR) oscillations in a real time ESR data. The procedure is to follow real time oscillations of the ESR signal measured at a selected frequency of a hyperfine transition. We study a variety of systems such as a single radical molecule with one or two hyperfine coupled nuclei or two molecules that coexist as either radicals or non-radicals, facilitated by charge transfer. We develop a master equation for describing these scenarios and find parameters for which a sharp NMR line can be observed. We show that in all cases an off-diagonal term in the hyperfine tensor is essential for the observation.

12 pages, 6 figures

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