The Advent of Quantum Crystallography: Form and Structure Factors from Quantum Mechanics for Advanced Structure Refinement and Wavefunction Fitting - Université de Lorraine Accéder directement au contenu
Chapitre D'ouvrage Année : 2020

The Advent of Quantum Crystallography: Form and Structure Factors from Quantum Mechanics for Advanced Structure Refinement and Wavefunction Fitting

Simon Grabowsky
  • Fonction : Auteur
  • PersonId : 1079717
Sajesh P Thomas
  • Fonction : Auteur
  • PersonId : 1079718
Dylan Jayatilaka
  • Fonction : Auteur
  • PersonId : 1079719

Résumé

X-ray diffraction experiments contain much more information than the information usually exploited for structure determination. In quantum crystallography, quantum mechanical wavefunctions are used to extract that information about bonding and properties from the measured X-ray structure factors. Here we show how quantum mechanically derived structure factors and atomic form factors are constructed to allow the improved description of the diffraction experiment. Subsequently, we discuss the basics and the applications of the advanced structure refinement method Hirshfeld Atom Refinement and of the X-ray constrained wavefunction fitting technique.
Fichier principal
Vignette du fichier
SimonG_Chapter_QuantumCrystallography_final_refereed_edited_revised.pdf (16.54 Mo) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

hal-02972990 , version 1 (20-10-2020)

Identifiants

Citer

Simon Grabowsky, Alessandro Genoni, Sajesh P Thomas, Dylan Jayatilaka. The Advent of Quantum Crystallography: Form and Structure Factors from Quantum Mechanics for Advanced Structure Refinement and Wavefunction Fitting. Structure and Bonding, pp.1-80, 2020, ⟨10.1007/430_2020_62⟩. ⟨hal-02972990⟩
91 Consultations
65 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More