1st Edition

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

By V.G Tsirelson, R.P Ozerov Copyright 1996

    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.

    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

    Biography

    V.G Tsirelson (Mendeleev University of Chemical Technology, Moscow, Russia) (Author) , R.P Ozerov (Mendeleev University of Chemical Technology, Moscow, Russia) (Author)

    "… [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