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The future of topological analysis in experimental charge‐density research
Author(s) -
Macchi Piero
Publication year - 2017
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520617006989
Subject(s) - charge (physics) , atoms in molecules , point (geometry) , theoretical physics , spin (aerodynamics) , field (mathematics) , physics , electron density , electron , charge density , statistical physics , computer science , quantum mechanics , mathematics , geometry , pure mathematics , thermodynamics
In a recent paper, Dittrich (2017) critically discussed the benefits of analysing experimental electron density within the framework of the quantum theory of atoms in molecules, often called simply the topological analysis of the charge density. The point he raised is important because it challenges the scientific production of a very active community. The question whether this kind of investigation is still sensible is intriguing and it fosters a multifaceted answer. Granted that none can predict the future of any field of science, but an alternative point of view emerges after answering three questions: Why should we investigate the electron charge (and spin) density? Is the interpretative scheme proposed by the quantum theory of atoms in molecules useful? Is an experimental charge density necessary?