ESR spectra and structures of NaSO2 and NaO2
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11.Calculated from the Hartree‐Fock orbital, cf. Ref. 15.
12.This occurs because the overlap charge distribution is appreciable only in the region between the cation and the anion, in which region the factor in Eq. (4) is quite small.
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16.For example, a paramagnetic species whose anisotropic but axially symmetric hfs tensor was oriented along the (111) axis of a cubic crystal would give the same hfs splitting along the three (100) axes.
17.For example, an ion located so that its overlap with the unpaired electron orbital of is zero has a negative isotropic hfs constant, cf. D. Ikenberry, A. N. Jette, and T. P. Das, Phys. Rev. B 1, 2785 (1970).
18.This distance is taken from the infrared study of cf. Ref. 3.
19.R. G. Barnes and W. V. Smith, Phys. Rev. 93, 95 (1954). Note that this paper tabulates spin‐orbit splittings (δ), which for the O atom is related to the spin‐orbit splitting constant by the relation
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