Figure 5
X-ray scattering of naphthalene using different q-ranges for structure determination: (a)–(e) The best fit geometry for each qmin (solid) versus the target structure Rtarg (translucent), where q ∈ [qmin, qmax], and qmin = [0, 2, 4, 6, 8] Å−1 and qmax = 12 Å−1. (Top) The IAM best fits to the ab initio X-ray scattering calculated at Rtarg as a function of q-range. The qmin ≥ 2 Å−1 curves are shifted vertically for visibility. (Middle) The percent difference [equation (3)] (solid black line) for the lowest ζtarg structure. For comparison, is also shown, using IIAM(q; Rtarg) and Iabinitio(q; Rtarg). (Bottom) Bar chart showing the MAPD [equation (6)] and ζsignal for each value of qmin. |