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Electron Density and Bonding in Crystals

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Januar 1996

Beschreibung

Beschreibung

Providing an account of the use of diffraction techniques to determine the distribution of electrons in crystals, this text includes a detailed description of theoretical and practical techniques. It also covers the application of electron density studies, chemical bonding and the determination of the physical properties of condensed matter.

Inhaltsverzeichnis

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

Pressestimmen

..." 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 ..." comprehensive, unified account of the use of diffraction techniques ... valuable compendium of modern nowledge on electron density distributions, a standard work of reference for crystallographers, condensed matter physicists, theoretical chemists and materials scientists." Zeitschrift fur Kristallographie mmarizes 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 ..." comprehensive, unified account of the use of diffraction techniques ... valuable compendium of modern nowledge on electron density distributions, a standard work of reference for crystallographers, condensed matter physicists, theoretical chemists and materials scientists." Zeitschrift fur Kristallographie
EAN: 9780750302845
ISBN: 0750302844
Untertitel: Sprache: Englisch.
Verlag: INST OF PHYSICS PUB
Erscheinungsdatum: Januar 1996
Seitenanzahl: 532 Seiten
Format: gebunden
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