. 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 3.

Two-Shell Simulations of Fourier Peaks II and III^a

sample^b	Mn–Mn Interaction		σ ²₁^c	Mn–Mn Interaction		σ ²₂^c	ΔE₀	Φ × 10³^d	ε² × 10⁵^d
sample^b	R₁(Å)	N₁	σ ²₁^c	R₂(Å)	N₂	σ ²₂^c	ΔE₀	Φ × 10³^d	ε² × 10⁵^d
CDS2	2.73	1.11	0.0020	3.32	0.28	0.0040	−13	0.42	1.44
CDS3A	2.73	0.99	0.0020	3.23	0.15	0.0040	−15	0.52	1.66
CDS3B	2.75	0.77	0.0020	3.28	0.18	0.0040	−12	0.36	1.18
CDS3C	2.75	0.81	0.0020	3.30	0.20	0.0040	−12	0.49	1.61

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 1.5 Å.

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

Units are Å².

Goodness-of-fit parameters Φ and &epsi;² 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 Mn scatterers at distances R₁ and R₂ around an absorbing Mn atom.