Quantum crystallography. Issue 6 (27th March 2017)

• Record Type: Journal Article
• Authors: Grabowsky, Simon; Genoni, Alessandro; Bürgi, Hans-Beat
• Is Part Of: Chemical science. Volume 8:Issue 6(2017)
• Page Start: 4159
• Page End: 4176
• Publication Date: 2017-03-27
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c6sc05504d
• Languages: English
• ISSNs: 2041-6520

Abstract

Abstract : Quantum crystallography combines quantum chemistry and experimental diffraction or scattering to provide both enhanced wavefunctions and charge densities. Abstract : Approximate wavefunctions can be improved by constraining them to reproduce observations derived from diffraction and scattering experiments. Conversely, charge density models, incorporating electron-density distributions, atomic positions and atomic motion, can be improved by supplementing diffraction experiments with quantum chemically calculated, tailor-made electron densities (form factors). In both cases quantum chemistry and diffraction/scattering experiments are combined into a single, integrated tool. The development of quantum crystallographic research is reviewed. Some results obtained by quantum crystallography illustrate the potential and limitations of this field.