Electron Density and Bonding in Crystals : Principles, Theory and X-ray Diffraction Experiments in Solid State Physics and Chemistry book cover
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Electron Density and Bonding in Crystals
Principles, Theory and X-ray Diffraction Experiments in Solid State Physics and Chemistry



ISBN 9780750302845
Published January 1, 1996 by CRC Press
532 Pages

 
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Book Description

Electron Density and Bonding in Crystals: Principles, Theory and X-Ray Diffraction Experiments in Solid State Physics and Chemistry provides a comprehensive, unified account of the use of diffraction techniques to determine the distribution of electrons in crystals. The book discusses theoretical and practical techniques, the application of electron density studies to chemical bonding, and the determination of the physical properties of condensed matter.

The book features the authors' own key contributions to the subject as well a thorough, critical summary of the extensive literature on electron density and bonding. Logically organized, coverage ranges from the theoretical and experimental basis of electron density determination to its impact on investigations of the nature of the chemical bond and its uses in determining electromagnetic and optical properties of crystals. The main text is supplemented by appendices that provide clear, concise guidance on aspects such as systems of units, quantum theory of atomic vibrations, atomic orbitals, and creation and annihilation operators. The result is a valuable compendium of modern knowledge on electron density distributions, making this reference a standard for crystallographers, condensed matter physicists, theoretical chemists, and materials scientists.

Table of Contents

PREFACE

INTRODUCTION: THE ELECTRON DENSITY CONCEPT IN PHYSICS AND CHEMISTRY

THEORY
Computational ground state quantum chemistry
Methods of the density functional theory
Quality of the theoretical electron densities
Quantum mechanics and topology of the electron density
Electric field characteristics of molecules and crystals

X-RAY DIFFRACTION EXPERIMENT
Physical principles of the electron density reconstruction
Precise measurements of the diffracted x-ray beam intensities
From intensities to kinematic structure amplitudes
Crystallographic structural models
Quantum-chemical models
Electron densities via Fourier series
Accuracy of the experimental electron density

NEW AND COMPLIMENTARY METHODS IN THE ELECTRON DENSITY STUDY
Synchrotron radiation in the x-ray diffractometry
Gamma-diffractometry
Precise structure amplitude determination by Pendellosung effect
High energy electron diffraction
Schwinger scattering of neutrons

MAGNETIZATION AND SPIN DENSITY

ELECTRON DENSITY AND THE CHEMICAL BOND
Concepts of the electron density analysis
Atomic charges and pseudoatomic moments
Deformation electron density
Quantum topological theory of the chemical bond
Nature of the chemical bond

ELECTRON DENSITY AND CRYSTAL PROPERTIES
Electrostatic effects
Diamagnetic susceptibility
Optical characteristics
Concluding remarks

APPENDICES
Systems of units
Vibrating atoms in crystals as quantum oscillators
Atomic orbitals and their analytical approximations
Electrostatic potential distribution in atoms
Creation and annihilation operators
Reciprocal space
Thermal diffuse scattering of x-rays and neutrons
Statistics in the x-ray structure analysis
Fourier transformations of atomic orbital products
Least squares in crystallographic structural models refinement
Neutrons in electron density studies

REFERENCES
INDEX

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Reviews

"… [the book] summarizes a wealth of pertinent information and … will be of considerable value as a source for those working in the field … The theoretical chapters frequently give an insight not found in many other books … a highly interesting volume that should be useful for many years and will find its place on the bookshelves of many scientists interested in this central subject."
-Acta Crystallographica

"… a comprehensive, unified account of the use of diffraction techniques … [and] valuable compendium of modern knowledge on electron density distributions, a standard work of reference for crystallographers, condensed matter physicists, theoretical chemists, and materials scientists."
-Zeitschrift für Kristallographie