X-Ray Charge Densities and Chemical Bonding

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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.

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Editorial Reviews

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"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
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Product Details

Table of Contents

1. Scattering of X-rays and Neutrons
2. The Effect of Thermal Vibrations on the Intensities of the Diffracted Beams
3. Chemical Bonding and the X-ray Scattering Formalism
4. Least-Squares Methods and Their Use in Charge Density Analysis
5. Fourier Methods and Maximum Entropy Enhancement
6. Space Partitioning and Topological Analysis of the Total Charge Density
7. The Electrostatic Moments of a Charge Distribution
8. X-ray Diffraction and the Electrostatic Potential
9. The Electron Density and the Lattice Energy of Crystals
10. Charge Density Studies of Transition Metal Compounds
11. The Charge Density in Extended Solids
12. Electron Density Studies of Molecular Crystals
Appendix A: Tensor Notation
Appendix B: Symmetry and Symmetry Restrictions
Appendix C: The 50% Probability Ellipsoid
Appendix D: Spherical Harmonic Functions
Appendix E: Products of Spherical Harmonic Functions
Appendix F: Energy-Optimized Single-*x Slater Values for Subshells of Isolated Atoms
Appendix G: Fourier-Bessel Transforms
Appendix H: Evaluation of the Integrals A[N,[l1, [l[2, [k (Z,R) Occurring in the Expression for the Peripheral Contribution to the Electrostatic Properties
Appendix I: The Matrix M]-¹ Relating d-Orbital Occupancies P[i[j to Multipole Populations P[l[m[p
Appendix J: The Interaction Between Two Nonoverlapping Charge Distributions
Appendix K: Conversion Factors
Appendix L: Selected Exercises

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