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CHARDI2015 : charge distribution analysis of non‐molecular structures
Author(s) -
Nespolo Massimo,
Guillot Benoît
Publication year - 2016
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576715024814
Subject(s) - charge (physics) , parsing , charge density , computer science , distribution (mathematics) , software , atom (system on chip) , physics , mathematics , particle physics , programming language , quantum mechanics , parallel computing , mathematical analysis
The charge distribution method describes non‐molecular crystal structures in a Madelung‐type approach in which the formal oxidation number (`charge') of each atom is distributed among its neighbours. The sum of the distributed charges gives back the input charge when a structure is correctly refined and well balanced, so that the method can be used for structure validation and for the analysis of over‐ and underbonding effects. A new version of the software used to compute the charge distribution is presented, now with a CIF parser and graphical user interface.