Structure and Bonding in crystals

List of ContributorsPrefaceContents of Volume II1 Historical Perspective Text2 Quantum Theory and Crystal Chemistry Text References3 Pseudopotentials and Crystal Structure I. Introduction II. Pseudopotentials III. Conclusions and the Future ReferencesQuantum-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 ReferencesA 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 ReferencesElementary 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 References7 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 References8 Theoretical Probes of Bonding in the Disiloxy Group I. Introduction II. Theoretical Considerations III. Computational Details IV. Results and Discussion V. Conclusions References9 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-¿ Bridging Bond Length-Bond Strength Sum and Angle Variations VI. Geometries of Molecules and Related Groups in Solids VII. Conclusions References10 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? References11 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 References12 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 References13 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 ReferencesIndex