Electron Density and Bonding in Crystals

Principles, Theory and X-ray Diffraction Experiments in Solid State Physics and Chemistry

V.G Tsirelson, R.P Ozerov

• Publisher: CRC Press
• Year: 2020
• eBook ISBN: 9781000157161
• Topic: Physical Sciences
• Subtopic: Condensed Matter

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.

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Table of contents

• Cover
• Title Page
• Copyright Page
• Contents
• Preface
• Glossary
• The world of an electron
• 1 Introduction. The electron density concept in physics and chemistry
• 2 Theory
• 2.1 Methods of ground state quantum chemistry
• 2.2 Methods of the density functional theory
• 2.3 The quality of the theoretical electron densities
• 2.4 Quantum mechanics and topology of the electron density
• 2.5 Electric field characteristics of molecules and crystals
• 3 X-ray diffraction experiment
• 3.1 Physical principles of the electron density reconstruction
• 3.2 Precise measurements of the diffracted x-ray beam intensities
• 3.3 From intensities to kinematic structure amplitudes
• 3.4 Crystallographic structural models
• 3.5 Quantum chemical models
• 3.6 Electron densities via Fourier series
• 3.7 Accuracy of the experimental electron density
• 4 New and complementary methods in electron density investigations
• 4.1 Synchrotron radiation in x-ray diffractometry
• 4.2 Gamma diffractometry
• 4.3 Precise structure amplitude determination by the pendellösung effect
• 4.4 High-energy electron diffraction
• 4.5 Schwinger scattering of neutrons
• 5 Magnetization and spin density
• 6 Electron density and the chemical bond
• 6.1 Concepts of the chemical bond
• 6.2 Atomic charges and pseudoatomic moments
• 6.3 Deformation electron density
• 6.4 Quantum topological theory and the chemical bond
• 6.5 The nature of the chemical bond
• 7 Electron density and crystal properties
• 7.1 Electrostatic effects
• 7.2 Diamagnetic susceptibility
• 7.3 Optical characteristics
• Epilogue
• Appendices
• A The systems of units
• B Vibrating atoms in crystals as quantum oscillators
• C Atomic orbitals and their analytical approximations
• D Electrostatic potential distribution in atoms
• E Creation and annihilation operators
• F Reciprocal space
• G Thermal diffuse scattering of x-rays and neutrons
• H Statistics in x-ray structure analysis
• I Fourier transformations of atomic orbital products
• J Least squares in crystallographic structural model refinement
• K Neutron scattering in electron density studies
• References
• Index