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Simulated EPR spectra of spin systems with zero-field splitting parameters for point- and pellet-like objects

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Figshare2025-10-13 更新2026-04-28 收录
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These are 7 files with the simulated spectra for 6 cases1) Two spectra for spin system with total spin S=3/2, isotropic g-factor equel to 2.02 and zero-field splitting parameter D / ℏc = −188.4 cm−1·rad (D = −30 cm−1) for point- and pellet like objects. For point-like object sample is placed at R=1 cm, for pellet-like object the sample has the same radius and placed at the center of beam2) Two spectra for spin system with total spin S=3/2, anisotropic g-factor equel to (2.02, 2.07, 2.3) in principle coordinate system and zero-field splitting parametesr D / ℏc = −188.4 cm−1·rad (D = −30 cm^−1) and E / ℏc = −31.4 cm−1 · rad (E = −5 cm^−1) for point- and pellet like objects. For point-like object sample is placed at R=1 cm, for pellet-like object the sample has the same radius and placed at the center of beam3) Two spectra for spin system with of two exchange-coupled spins S = 3/2 and S = 1/2. The S = 3/2 center is described by an anisotropic g-tensor, g = (2.02, 2.07, 2.30), and zero-field splitting parameters D / ℏc = −62.8 cm−1·rad (D = −10 cm−1) and E / ℏc = −12.56 cm−1·rad (E = −2 cm−1). For the S = 1/2 spin only an isotropic g = 2.02 is assumed. The exchange interaction between the spins was described by echange interaction with parameter J = -5 cm^-1File Structure DescriptionThis file contains spectroscopic data organized in the following columns:Wavenumber (cm⁻¹)Transverse momentum (cm⁻¹ · rad)Plane wave helicities: Two columns for helicity states -1 and +1Twisted photons (TAM = 0): Two columns for helicity states -1 and +1 with total angular momentum (TAM) projection equal to 0Twisted photons (TAM = 1): Two columns for helicity states -1 and +1 with total angular momentum projection equal to 1Column Naming ConventionPlane wave columns: plane_helicity_{helicity}where {helicity} ∈ {-1, 1}Twisted photon columns: twisted_helicity_{helicity}_tam_{tam}where {helicity} ∈ {-1, 1}and {tam} ∈ {0, 1}Shift: twisted_shift_helicity_{helicity}_momentum_{total_mom}_shift_{shift}where {helicity} ∈ {-1, 1}{tam} ∈ {0, 1}and {shift} ∈ {0.0, 0.3, 0.6, 1.2} cm
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2025-10-13
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