X-Ray Charge Densities and Chemical Bonding

by Philip Coppens

Overview

This book deals with the electron density distribution in molecules and solids as obtained experimentally by X-ray diffraction. It is a comprehensive treatment of the methods involved, and the interpretation of the experimental results in terms of chemical bonding and intermolecular interactions. Inorganic and organic solids, as well as metals, are covered in the chapters dealing with specific systems. As a whole, this monograph is especially appealing because of its broad interface with numerous disciplines. Accurate X-ray diffraction intensities contain fundamental information on the charge distribution in crystals, which can be compared directly with theoretical results, and used to derive other physical properties, such as electrostatic moments, the electrostatic potential and lattice energies, which are accessible by spectroscopic and thermodynamic measurements. Consequently, the work will be of great interest to a broad range of crystallographers and physical scientists.

Product Details

ISBN-13:	9780195098235
Publisher:	International Union of Crystallography
Publication date:	05/08/1997
Series:	International Union of Crystallography Texts on Crystallography , #4
Pages:	384
Product dimensions:	6.19(w) x 9.44(h) x 0.96(d)

About the Author

State University of New York at Buffalo

Table of Contents

1. Scattering of X-rays and Neutrons2. The Effect of Thermal Vibrations on the Intensities of the Diffracted Beams3. Chemical Bonding and the X-ray Scattering Formalism4. Least-Squares Methods and Their Use in Charge Density Analysis5. Fourier Methods and Maximum Entropy Enhancement6. Space Partitioning and Topological Analysis of the Total Charge Density7. The Electrostatic Moments of a Charge Distribution8. X-ray Diffraction and the Electrostatic Potential9. The Electron Density and the Lattice Energy of Crystals10. Charge Density Studies of Transition Metal Compounds11. The Charge Density in Extended Solids12. Electron Density Studies of Molecular CrystalsAppendix A: Tensor NotationAppendix B: Symmetry and Symmetry RestrictionsAppendix C: The 50% Probability EllipsoidAppendix D: Spherical Harmonic FunctionsAppendix E: Products of Spherical Harmonic FunctionsAppendix F: Energy-Optimized Single-ξ Slater Values for Subshells of Isolated AtomsAppendix G: Fourier-Bessel TransformsAppendix H: Evaluation of the Integrals A[N,ǂ1, ǂ[2, [k (Z,R) Occurring in the Expression for the Peripheral Contribution to the Electrostatic PropertiesAppendix I: The Matrix M]-¹ Relating d-Orbital Occupancies Pᵢ[j to Multipole Populations Pǂ[m[pAppendix J: The Interaction Between Two Nonoverlapping Charge DistributionsAppendix K: Conversion FactorsAppendix L: Selected ExercisesReferencesIndex

Editorial Reviews

"I like this book very much, for many reasons. It is comprehensive, and the style is crisp and concise—no flowery expressions, but enough words always to make the meaning crystal clear. I also like the level of mathematics used in the text. Here, the author has taken a rather unusual approach: Instead of avoiding the essential mathematics, or selecting only key expressions and leaving it to the reader to fill in the gaps, he provides quite complete mathematical treatments. We are taken through all the steps, at just the right level of detail. . .The book will provide the necessary detail and basic understanding for the newcomer and serve as an excellent reference book for those already in the field." —Physics Today

From the Publisher