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Structure and Bonding in crystals
- 1st Edition - December 2, 2012
- Editor: Michael O'Keeffe
- Language: English
- Paperback ISBN:9 7 8 - 0 - 1 2 - 4 1 2 2 3 4 - 5
- eBook ISBN:9 7 8 - 0 - 3 2 3 - 1 4 1 4 7 - 5
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… Read more
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Request a sales quoteStructure 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.
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
- No. of pages: 346
- Language: English
- Edition: 1
- Published: December 2, 2012
- Imprint: Academic Press
- Paperback ISBN: 9780124122345
- eBook ISBN: 9780323141475