Quantum Crystallography in the Last Decade: Developments and Outlooks

Crystals

Piero Macchi¹  Alessandro Genoni² 

[1] Department of Chemistry, Materials and Chemical Engineering, Politecnico di Milano, via Mancinelli 7, 20131 Milano, Italy;Laboratoire de Physique et Chimie Théoriques (LPCT), Université de Lorraine and CNRS, UMR CNRS 7019, 1 Boulevard Arago, F-57078 Metz, France;

关键词: quantum crystallography;    X-ray diffraction;    charge density;    wavefunction;   

DOI  :  10.3390/cryst10060473

来源: DOAJ

【 摘 要 】

In this review article, we report on the recent progresses in the field of quantum crystallography that has witnessed a massive increase of production coupled with a broadening of the scope in the last decade. It is shown that the early thoughts about extracting quantum mechanical information from crystallographic experiments are becoming reality, although a century after prediction. While in the past the focus was mainly on electron density and related quantities, the attention is now shifting toward determination of wavefunction from experiments, which enables an exhaustive determination of the quantum mechanical functions and properties of a system. Nonetheless, methods based on electron density modelling have evolved and are nowadays able to reconstruct tiny polarizations of core electrons, coupling charge and spin models, or determining the quantum behaviour at extreme conditions. Far from being routine, these experimental and computational results should be regarded with special attention by scientists for the wealth of information on a system that they actually contain.

【 授权许可】

Unknown