Modern possibilities for calculating some properties of molecules and crystals from the experimental electron density

Methods for calculating some properties of molecules and crystals from the electron density reconstructed from a precise X-ray diffraction experiment using the multipole model are considered. These properties include, on the one hand, the characteristics of the electron density and the inner-crystal...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Crystallography reports 2005-03, Vol.50 (2), p.177-184
Hauptverfasser:	Stash, A. I., Tsirelson, V. G.
Format:	Artikel
Sprache:	eng
Schlagworte:	COMPUTER CODES CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY CRYSTAL STRUCTURE CRYSTALS ELECTRON DENSITY ELECTRON PAIRS ELECTROSTATICS ENERGY DENSITY SURFACES X-RAY DIFFRACTION
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!