Cargando…

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

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 distributi...

Descripción completa

Detalles Bibliográficos
Autores principales: Macchi, Piero, Gillet, Jean-Michel, Taulelle, Francis, Campo, Javier, Claiser, Nicolas, Lecomte, Claude
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4491316/
https://www.ncbi.nlm.nih.gov/pubmed/26175903
http://dx.doi.org/10.1107/S2052252515007538
_version_ 1782379620936450048
author Macchi, Piero
Gillet, Jean-Michel
Taulelle, Francis
Campo, Javier
Claiser, Nicolas
Lecomte, Claude
author_facet Macchi, Piero
Gillet, Jean-Michel
Taulelle, Francis
Campo, Javier
Claiser, Nicolas
Lecomte, Claude
author_sort Macchi, Piero
collection PubMed
description 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.
format Online
Article
Text
id pubmed-4491316
institution National Center for Biotechnology Information
language English
publishDate 2015
publisher International Union of Crystallography
record_format MEDLINE/PubMed
spelling pubmed-44913162015-07-14 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 IUCrJ Feature Articles 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. International Union of Crystallography 2015-05-14 /pmc/articles/PMC4491316/ /pubmed/26175903 http://dx.doi.org/10.1107/S2052252515007538 Text en © Piero Macchi et al. 2015 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Feature Articles
Macchi, Piero
Gillet, Jean-Michel
Taulelle, Francis
Campo, Javier
Claiser, Nicolas
Lecomte, Claude
Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges
title Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges
title_full Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges
title_fullStr Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges
title_full_unstemmed Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges
title_short Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges
title_sort modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges
topic Feature Articles
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4491316/
https://www.ncbi.nlm.nih.gov/pubmed/26175903
http://dx.doi.org/10.1107/S2052252515007538
work_keys_str_mv AT macchipiero modellingtheexperimentalelectrondensityonlythesynergyofvariousapproachescantacklethenewchallenges
AT gilletjeanmichel modellingtheexperimentalelectrondensityonlythesynergyofvariousapproachescantacklethenewchallenges
AT taulellefrancis modellingtheexperimentalelectrondensityonlythesynergyofvariousapproachescantacklethenewchallenges
AT campojavier modellingtheexperimentalelectrondensityonlythesynergyofvariousapproachescantacklethenewchallenges
AT claisernicolas modellingtheexperimentalelectrondensityonlythesynergyofvariousapproachescantacklethenewchallenges
AT lecomteclaude modellingtheexperimentalelectrondensityonlythesynergyofvariousapproachescantacklethenewchallenges