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. Author manuscript; available in PMC: 2014 Oct 4.
Published in final edited form as: ACS Catal. 2013 Oct 4;3(10):2228–2238. doi: 10.1021/cs400484m

Table 2.

Fine structure and hyperfine structure parameters of diferrous ADO derived from the analysis of the Mössbauer spectra using eq 1-4.

ja [cm−1] Db [cm−1] eid g x,y,z Ax,y,z/gnβn [T]c δ [mm/s] ΔEQd [mm/s] n d
−0.2 −6.6(10) 0.21(3) 2.00, 2.00, 2.15 −25(5),−22(3),−6.5/−8.0 1.30(2) 3.10(4) 0.7(2)
a

Spin-spin dipolar interactions between the two FeII spins may be comparable with the exchange term. Only the z-components of these interactions matter (see SI). The quoted j may thus be Jeff,z = Jz + Jzspin-dip . We estimate an uncertainty for Jz,eff of ± 0.1 cm−1.

b

The parameters obtained for the two Fe sites are essentially the same, thus, D stands for D1 = D2 etc.

c

The two sites have different values for Az, indicated by the double entries.

d

The local electric field gradient tensors (EFG) are rotated relatrive to the ZFS by αEFG = 0°, βEFG = 20(5)° and γEFG = 40(10)°; the Euler angles (αEFG, βEFG, γEFG) rotate the principal axis frame of the EFG, (X, Y, Z), into the (x,y,z).