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On the determination of the pair correlation function from liquid structure factor measurements

Authors
Journal
Chemical Physics
0301-0104
Publisher
Elsevier
Publication Date
Volume
107
Issue
1
Identifiers
DOI: 10.1016/0301-0104(86)85059-5

Abstract

Abstract A method of calculating the pair correlation function from liquid structure factor measurements is described which attempts to maximize the entropy of the calculated distribution. Known constraints are applied to the pair correlation function, and the solution is forced to lie as close as possible to the measured data by means of a feedback procedure in which the difference between the calculated distribution and the measured data is used to make successive estimates of the trial function. In this way distortion which may be present in the original data is kept to a minimum in the calculated function. Previously published neutron diffraction data on liquid argon and liquid water are analysed with this new technique, and a substantial improvement in the Fourier transforms of the water diffraction data is seen.

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