2024-03-28T15:25:44Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/1477542021-12-28T16:37:59Zcom_10261_31com_10261_3col_10261_284
Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges
Macchi, Piero
Gillet, Jean-Michel
Taulelle, Francis
Campo, Javier
Claiser, Nicolas
Lecomte, Claude
Centre National de la Recherche Scientifique (France)
Agence Nationale de la Recherche (France)
Université de Lorraine (France)
Swiss National Science Foundation
Charge density
Momentum density
Spin density
This is an open-access article distributed under the terms of the Creative Commons Attribution Licence.
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.
2017-04-03T08:47:20Z
2017-04-03T08:47:20Z
2015
2017-04-03T08:47:21Z
artículo
IUCrJ 2(4): 441-451 (2015)
http://hdl.handle.net/10261/147754
10.1107/S2052252515007538
http://dx.doi.org/10.13039/501100004794
http://dx.doi.org/10.13039/501100001665
http://dx.doi.org/10.13039/100008990
26175903
eng
Publisher's version
https://doi.org/10.1107/S2052252515007538
Sí
openAccess
International Union of Crystallography