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– Fe-I:
The Fe-I nuclei have three fourfold rotation axes. According to theorem 1: ‘a 3-fold (or more) rotation axis is z-axis of PAS and η = 0’. All of the axes (x, y or z) could be the z-axis of the PAS. Theorem 2 is also valid: ‘if there are two or more 3-fold (or more) rotation axes, then the EFG tensor is zero’.
So we know that any axis can be considered as the z-axis of the PAS and the EFG tensor will be zero for all Fe-1 nuclei.
– Fe-II:
The Fe-II nuclei have one fourfold and two twofold rotation axes. According to theorem 1: ‘a 3-fold (or more) rotation axis is z-axis of PAS and η = 0’. So the fourfold rotation axis can be chosen as the z axis of the PAS of the EFG tensor in Fe-II. There will be axial symmetry around this axis and η = 0.
Theorem 2 is not applicable because there is only one fourfold rotation axis. Therefore it is possible for the Fe-II nuclei to feel the effect of a non-zero EFG tensor.
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