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. Author manuscript; available in PMC: 2014 Aug 20.
Published in final edited form as: J Phys Chem B. 1998;102:8257–8265. doi: 10.1021/jp981668r

TABLE 2.

Two-Shell Simulations of Fourier Peaks I and IIa

sampleb Mn–O interaction
σ 21c Mn–Mn interaction
σ 22c ΔE0 Φ × 103 d ε2 × 105 d
R1(Å) N1 R2(Å) N2
CDS1A 1.85 3.67 0.0096 2.71 1.04 0.0040 −17 0.81 1.57
CDS1B 1.85 4.34 0.0101 2.72 0.91 0.0020 −18 0.68 1.35
CDS2 1.82 2.30 0.0060 2.70 1.09 0.0020 −21 0.60 1.16
CDS3A 1.83 3.71 0.0100 2.71 0.92 0.0016 −21 0.41 0.79
CDS3B 1.83 2.49 0.0080 2.71 0.91 0.0030 −20 0.70 1.38
CDS3C 1.87 2.57 0.0080 2.75 0.89 0.0030 −12 0.85 1.69
a

Fit parameters are as defined in the text. S02 = 0.85 in all fits. Data were fit k = 3.7–11.2 Å−1. The width of the Fourier isolation window employed was 2 Å.

b

CDS1A and CDS1B are S1′-state samples; CDS2 is an S2′-state sample; CDS3A, B, C are S3′-state samples.

c

Units are Å2.

d

Goodness-of-fit parameters Φ and ε2 are defined in refs 35 and 36. Φ is the fit error function normalized to the amplitude of the EXAFS oscillations. ε2 is Φ with the number of floating parameters taken into account. N1 and N2 correspond to the average number of O and Mn scatterers at distances R1 and R2 around an absorbing Mn atom.