The Advent of Quantum Crystallography: Form and Structure Factors from Quantum Mechanics for Advanced Structure Refineme
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
- PDF / 2,674,690 Bytes
- 80 Pages / 439.37 x 666.142 pts Page_size
- 84 Downloads / 224 Views
The Advent of Quantum Crystallography: Form and Structure Factors from Quantum Mechanics for Advanced Structure Refinement and Wavefunction Fitting Simon Grabowsky, Alessandro Genoni, Sajesh P. Thomas, and Dylan Jayatilaka
Contents 1 Introduction 2 Calculation of Form Factors and Structure Factors from Wavefunctions 2.1 Electron Densities and Structure Factors in Traditional Crystallography 2.2 Electron Densities and Structure Factors in Quantum Mechanics 2.3 Atomic Electron Densities in Quantum Mechanics 2.4 Dealing Directly with the Two-Center Quantum Mechanical Electron Densities 2.5 Fourier Transforms of Basis Function Products 3 Introduction to Hirshfeld Atom Refinement 3.1 Ideas Behind the Technique of Hirshfeld Atom Refinement 3.2 The Crystal Asymmetric Unit and Its Environment 3.3 A Minimal HAR and HARt 3.4 Periodic HAR 3.5 Relativistic HAR 3.6 HAR-ELMO 3.7 The lamaGOET Interface for Quantum Crystallography 3.8 NoSpherA2 in Olex2
S. Grabowsky (*) Department of Chemistry and Biochemistry, University of Bern, Bern, Switzerland e-mail: [email protected] A. Genoni Université de Lorraine & CNRS, Laboratoire de Physique et Chimie Théoriques (LPCT), UMR CNRS 7019, Metz, France e-mail: [email protected] S. P. Thomas Department of Chemistry and iNano, Aarhus University, Aarhus, Denmark e-mail: [email protected] D. Jayatilaka University of Western Australia, School of Molecular Sciences, Perth, WA, Australia e-mail: [email protected]
S. Grabowsky et al. 3.9 Multi-Determinant HAR 3.10 HAR and Powder Diffraction 4 Introduction to X-Ray Constrained Wavefunction Fitting 4.1 Basic Assumptions of the XCW Fitting Technique 4.2 Different “Flavors” of XCW Fitting Strategies 4.3 Current Implementations of the Different XCW Approaches 4.4 Meaning of the Differences Between Fitted and Non-fitted Wavefunctions 4.5 Open Problems and Future Perspectives 5 Chemical Applications of Quantum Crystallography 5.1 Applications of HAR 5.2 Optoelectronic Properties from XCW Fitting: Polarizabilities, Hyperpolarizabilities, and Refractive Indices 5.3 Insights into Chemical Bonding from X-Ray Wavefunction Refinement 5.4 Properties from X-Ray Constrained Wavefunctions: Current Developments and Future Perspectives References
Abstract 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. Keywords Atomic form factors · Hirshfeld atom refinement · Quantum crystallography · Structure factors · X-ray constrained wavefunction
Data Loading...
