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

IUCrJ

Claude Lecomte¹  Nicolas Claiser¹  Piero Macchi²  Francis Taulelle³  Jean-Michel Gillet⁴  Javier Campo⁵ 

[1] Cristallographie, Résonance Magnetique et Modélisations, CRM2, UMR 7036, Institut Jean Barriol, Université de Lorraine, Vandoeuvre-les-Nancy, BP239, F54506, France;Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, CH-3012 Bern, Switzerland;Institut Lavoisier de Versailles, Université de Versailles Saint Quentin en Yvelines, 45 Avenue des Etats-Unis, Versailles, 78035, France;Laboratoire Structures Propriétés et Modélisation des Solides, UMR 8580, Université Paris Saclay CentraleSupélec, CNRS, Grande Voie des Vignes, 92295 Chatenay-Malabry, France;Materials Science Institute of Aragón, CSIC-University of Zaragoza, Zaragoza, 50009, Spain;

关键词: charge density;    spin density;    momentum density;   

DOI  :  10.1107/S2052252515007538

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown