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On the mapping of electrostatic properties from bragg diffraction data

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
65
Issue
2
Identifiers
DOI: 10.1016/0009-2614(79)87077-3

Abstract

Abstract Several relations are given that allow the direct mapping of electrostatic properties from X-ray structure factors. The properties include the electrostatic potential, electric force fields, electric field-gradients, the electron density, gradient of the electric field-gradient and gradient of the electron density. In applications, mapping of these properties from the deformation electron density is preferable. Three maps for oriented N 2 are shown as examples. Each inner moment property has a different dependence on sin Θ/λ. The electrostatic potential is most easily resolved while the gradient of the electric field-gradient and of the charged density are the most difficult to resolve.

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