MAPPING OF ELECTROSTATIC PROPERTIES FROM BRAGG-DIFFRACTION DATA

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 N2 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. © 1979.