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Incommensurate Crystallography$
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Sander van Smaalen

Print publication date: 2007

Print ISBN-13: 9780198570820

Published to Oxford Scholarship Online: January 2008

DOI: 10.1093/acprof:oso/9780198570820.001.0001

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ELECTRON DENSITY IN SUPERSPACE

ELECTRON DENSITY IN SUPERSPACE

Chapter:
(p.171) 8 ELECTRON DENSITY IN SUPERSPACE
Source:
Incommensurate Crystallography
Author(s):

Sander Van Smaalen

Publisher:
Oxford University Press
DOI:10.1093/acprof:oso/9780198570820.003.0008

This chapter considers the properties of the generalized electron density as it can be displayed in superspace. Fourier maps and difference Fourier maps allow the visual inspection of various structural features, including the positions of the atoms, the shapes and amplitudes of modulation functions, and possible advanced properties of the modulations, like modulation of the anisotropic displacement parameters (ADPs) and the presence anharmonic displacements. The maximum entropy method (MEM) is introduced as a model-independent method that provides a more accurate picture of the electron density than is provided by Fourier maps. The MEM can be used to determine the precise shapes of modulation functions and to study the electron density in the chemical bond.

Keywords:   chemical bond, difference Fourier map, Fourier map, maximum entropy method, MEM, modulation, modulation function

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