ArticleThe journal of physical chemistry. A2026
Bridging Vibrations and Spins: Mode-Resolved Spin-Phonon Coupling Revealed through THz EPR/Magnetic IR Simulation.
Article in The journal of physical chemistry. A, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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4 authors.
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Abstract
Molecular electron spin qubits show great potential for quantum information storage and processing but require paramagnetic systems with slow relaxation, where coherence is limited by spin-phonon coupling. Understanding this coupling remains challenging due to scarce observables and conflicting models, making direct experimental insights crucial. Vibrational spectroscopy (IR and Raman) under magnetic fields provides a promising approach. Here, we present the first comprehensive simulation protocol to extract spin-phonon coupling parameters from THz EPR/Magnetic IR spectra. Different spectral features are illustrated using a one-phonon model, emphasizing cases where the coupling is weaker than the line width. Using a tetrahedral high-spin Co(II) complex, we validate the method and benchmark it against quantum-chemical calculations. The dominant coupling is attributed to a twisting mode of the first coordination sphere. Excellent agreement among experiment, simulation, and computation demonstrates the power of THz EPR/Magnetic IR spectroscopy as a direct probe of spin-phonon coupling.
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