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?The state of the art and the future of the topological analysis of experimental electron charge density is the topic of this perspective article, within a debate stimulated by a recent communication.

The future of topological analysis in experimental charge-density research

Macchi, Piero
2017-01-01

Abstract

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?The state of the art and the future of the topological analysis of experimental electron charge density is the topic of this perspective article, within a debate stimulated by a recent communication.
2017
electron density analysis; quantum theory of atoms in molecules; X-ray charge density; Electronic, Optical and Magnetic Materials; Atomic and Molecular Physics, and Optics; 2506; Materials Chemistry2506 Metals and Alloys
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11311/1061751
Citazioni
  • ???jsp.display-item.citation.pmc??? 3
  • Scopus 15
  • ???jsp.display-item.citation.isi??? 14
social impact