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0242612687
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note
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Mixing of the two ground-state and excited-state spin doublets that result from the spin coupling of three local spin doublets is assumed to be vanishing because of the unmeasurable large exchange splitting the spin system. This assumption is conservative in the sense that spin contributions from the radicals would render larger intrinsic g anisotropies of the low-spin iron(III), which, on the other hand, would induce much larger anisotropic A tensor components than the observed one because of an "unquenched" orbital moment.
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27
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0242696802
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note
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The best solution in the model of Griffith and Taylor is obtained with Δ/λ = 20.7 and |V/λ| = 9.8. The resulting A tensor would be proportional to (-0.03, -0.88, -0.13) if the hole is in the xz orbital; the corresponding EFG tensor would also have its major component in the y direction.
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29
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0017902481
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