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Journal Articles International Union of Crystallography journal Year : 2015

Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges

Abstract

Electron density is a fundamental quantity that enables understanding of the chemical bonding in a molecule or in a solid and the chemical/physical property of a material. Because electrons have a charge and a spin, two kinds of electron densities are available. Moreover, because electron distribution can be described in momentum or in position space, charge and spin density have two definitions and they can be observed through Bragg (for the position space) or Compton (for the momentum space) diffraction experiments, using X-rays (charge density) or polarized neutrons (spin density). In recent years, we have witnessed many advances in this field, stimulated by the increased power of experimental techniques. However, an accurate modelling is still necessary to determine the desired functions from the acquired data. The improved accuracy of measurements and the possibility to combine information from different experimental techniques require even more flexibility of the models. In this short review, we analyse some of the most important topics that have emerged in the recent literature, especially the most thought-provoking at the recent IUCr general meeting in Montreal.

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Cristallography
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Dates and versions

hal-01521786 , version 1 (12-05-2017)

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Piero Macchi, Jean-Michel Gillet, Francis Taulelle, Javier Campo, Nicolas Claiser, et al.. Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges. International Union of Crystallography journal, 2015, 2 (4), pp.441-451. ⟨10.1107/S2052252515007538⟩. ⟨hal-01521786⟩
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