Structure and Bonding in crystals

List of Contributors

Preface

Contents of Volume II


1 Historical Perspective

Text


2 Quantum Theory and Crystal Chemistry

Text

References


3 Pseudopotentials and Crystal Structure

I. Introduction

II. Pseudopotentials

III. Conclusions and the Future

References

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

References

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

References

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

References


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

References


8 Theoretical Probes of Bonding in the Disiloxy Group

I. Introduction

II. Theoretical Considerations

III. Computational Details

IV. Results and Discussion

V. Conclusions

References


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

References


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?

References


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

References


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

References


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

References

Index