Electron Density and Bonding in Crystals: Principles, Theory and X-ray Diffraction Experiments in Solid State Physics and Chemistry, 1st Edition (Hardback) book cover

Electron Density and Bonding in Crystals

Principles, Theory and X-ray Diffraction Experiments in Solid State Physics and Chemistry, 1st Edition

By V.G Tsirelson, R.P Ozerov

CRC Press

532 pages

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Hardback: 9780750302845
pub: 1996-01-01
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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.

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

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

Subject Categories

BISAC Subject Codes/Headings:
SCI013050
SCIENCE / Chemistry / Physical & Theoretical
SCI077000
SCIENCE / Solid State Physics