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Structure and Bonding in crystals - 1st Edition - ISBN: 9780125251013, 9780323141475

Structure and Bonding in crystals

1st Edition

Editor: Michael O'Keeffe
eBook ISBN: 9780323141475
Imprint: Academic Press
Published Date: 28th October 1981
Page Count: 346
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Structure and Bonding in Crystals presents a new understanding of the older topics such as bond length, bond strength, and ionic radii. These concepts have been used by geochemists and geophysicists to systematize and predict phase transitions at high pressure. The final group of chapters deals with the problems of classifying complex solids and with systematic descriptions of the relationships between their structures. This book comprises 13 chapters, with the first presenting a historical perspective by Linus Pauling. The following chapters then go on to discuss quantum theory and crystal chemistry; pseudopotentials and crystal structure; quantum-defect orbital radii and the structural chemistry of simple solids; and a pseudopotential viewpoint of the electronic and structural properties of crystals. Other chapters cover elementary quantitative theory of chemical bonding; the role and significance of empirical and semiempirical correlations; theoretical probes of bonding in the disiloxy group; a comparison of experimental and theoretical bond length and angle variations; the role of nonbonded forces in crystals; molecules within infinite solids; charge density distributions; and some aspects of the ionic model of crystals. This book will be of interest to practitioners in the fields of chemistry, physics, and geology.

Table of Contents

List of Contributors


Contents of Volume II

1 Historical Perspective


2 Quantum Theory and Crystal Chemistry



3 Pseudopotentials and Crystal Structure

I. Introduction

II. Pseudopotentials

III. Conclusions and the Future


Quantum-Defect Orbital Radii and the Structural Chemistry of Simple Solids

I. Introduction

II. Review of Some Fundamental Concepts

III. Relationship of the Orbital Radii to Hartree-Fock Wavefunctions

IV. Orbital Electronegativities and Renormalized Orbital Radii

V. The Problem of the Octet Binary Compounds

VI. Conclusions


A Pseudopotential Viewpoint of the Electronic and Structural Properties of Crystals

I. Introduction

II. Pseudopotentials and Structural Scales

III. First-Principles Density-Functional Pseudopotentials

IV. Trends in Orbital Radii

V. Separation of Crystal Structural of 565 Binary AB Compounds

VI. Summary


Elementary Quantitative Theory of Chemical Bonding

I. Introduction

II. The Formulation

III. The Bonding Energy

IV. Fourth-Order Terms

V. The Chemical Grip

VI. AB Compounds

VII. The Role of Noble Metal d States, Ion Distortion

VIII. The s-p Hybridization Energy

IX. The Oxygen Bridge

X. Tetrahedral Complexes

XI. Perovskites; The s-d Hybridization Energy

XII. Central-Atom Hybrids and Bond Orbitals


7 The Role and Significance of Empirical and Semiempirical Correlations

I. Introduction

II. Bonding Models

III. Correlation of Electronic Configuration and Crystal Structure

IV. Application of a Semiempirical Correlation


8 Theoretical Probes of Bonding in the Disiloxy Group

I. Introduction

II. Theoretical Considerations

III. Computational Details

IV. Results and Discussion

V. Conclusions


9 A Comparison of Experimental and Theoretical Bond Length and Angle Variations for Minerals, Inorganic Solids, and Molecules

I. Introduction

II. Molecular Orbital Method

III. The Molecular Structure of Orthosilicic Acid, Si(OH)4: A Comparison with the Shapes of SiO3(OH)3- and SiO2(OH)2-2-Anions in Hydrated Silicates

IV. Force Constants and Optimized Geometry for the Disiloxy Unit of the Pyrosilicic Acid Molecule, He6Si2O7: A Comparison with Experimental Geometries and the Bulk Modulus of the Silica Polymorphs

V. Si—Ο Bridging Bond Length-Bond Strength Sum and Angle Variations

VI. Geometries of Molecules and Related Groups in Solids

VII. Conclusions


10 The Role of Nonbonded Forces in Crystals

I. Introduction

II. Structures Derived from That of Cristobalite

III. Nonbonded or "One-Angle" Atomic Radii

IV. Applications of Nonbonded Radii in Crystal Chemistry

V. Nonbonded Interaction Potentials

VI. What Is the Size of an Atom?


11 Molecules within Infinite Solids

I. Introduction

II. Perturbation Theory

III. Geometries of Inorganic Molecules

IV. Simple versus Exact Theories

V. Molecular Orbitals in Solids

VI. Reactions in the Solid State


12 Charge Density Distributions

I. Introduction

II. Electrostatic Properties from Diffraction Structure Factors

III. Pseudoatoms in Diatomic Molecules

IV. Valence Densities from Pseudoatoms

V. Electrical Field Gradients

VI. Conclusions


13 Some Aspects of the Ionic Model of Crystals

I. Introduction

II. The Energy

III. Bond Lengths

IV. Ionic Radii

V. Structural Predictions

VI. Close Packing (Eutaxy)

VII. van Der Waals Energy and Structure

VIII. The Bulk Modulus and Elastic Constants

IX. The Volume (Density)

X. Polarizability and Polarization

XI. Madelung Potentials and Energy Levels

XII. Some Conclusions




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© Academic Press 1981
28th October 1981
Academic Press
eBook ISBN:

About the Editor

Michael O'Keeffe

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