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Theoretical Alchemy : Modeling Matter - Walter Harrison

Theoretical Alchemy

Modeling Matter

Hardcover

Published: 20th September 2010
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The best way to understand chemical bonding may be to take a view appropriate to each individual system, a view which may be quite different for various systems. Sometimes two very different views are appropriate for the same system, and then the combination may even give the parameters needed to estimate the bonding energy by hand. Density Functional Theory, on the other hand, generally tries to take one view as applicable to all systems, and proceeds computationally.In contrast to the author's two previous well-known textbooks, Electronic Structure and the Properties of Solids (1989) and Elementary Electronic Structure (1999), in this book he tries to distill the essence of the representation of electronic structure in a much briefer description. It is shortened by focusing primarily on the bonding energies, the energy gained in assembling atoms as a molecule or a solid, or as a solid with a surface. A central point is that the same description of the electronic structure which gives this cohesion, can also be used to understand all of the other properties, though those other properties are not emphasized here. The effort is characterized by the title, which combines the modern word "theory" with the ancient effort of "alchemy" to make sense of the material world.

Harrison's treatment in the present book is pithy and distinctive, distilling a lifetime of research and reflection in a pointed, engaging discussion in eight chapters and several appendixes. Extensive references and a useful index round out the book. The work is well suited for chemistry and physics students at several levels. Its creative treatment may even engage an interested general reader. -- Choice "Choice"

Author's Notep. vii
Atomic Statesp. 1
Atomic Energy Levelsp. 2
Atomic Levels as a Basis for Other Systemsp. 4
Electron Density Distributionsp. 6
The Basis of Pseudopotentialsp. 8
Electron-Electron Interactionsp. 10
Nuclear Structurep. 12
Hydridesp. 16
Hydrogen Moleculesp. 16
Central Hydridesp. 19
Cohesion in the Central Hydridesp. 23
Ice and the Hydrogen Bondp. 23
Liquids and Solutionsp. 25
Water near Metal Surfacesp. 29
Moleculesp. 33
Molecular Orbitalsp. 33
Lithium Moleculep. 35
Homopolar Molecules, Couplingp. 36
Polar Molecules, Hybridsp. 41
Electron-Electron Interactionsp. 46
Hydrocarbonsp. 47
Revisiting Hydridesp. 49
Simple Metalsp. 53
A Linear Chainp. 53
Three-Dimensional Latticesp. 56
Cohesion in Simple Metalsp. 60
Other Propertiesp. 62
Surface States and H2O on a Metal Surfacep. 64
Covalent Solidsp. 68
Homopolar Semiconductorsp. 69
Compound Semiconductorsp. 71
Energy Bandsp. 73
Other Nonmetallic Elementsp. 77
Resonant Bondsp. 78
Covalent Insulatorsp. 82
Ionic Compoundsp. 86
Cohesive Energiesp. 87
Other Propertiesp. 90
Color Centers and Molecular Ionsp. 94
Dioxidesp. 96
Oxyanions and Solutionsp. 100
Transition and f-Shell Metalsp. 104
Transition Metalsp. 104
The Friedel Model and Cohesionp. 110
Rare-Earth Metalsp. 115
Actinidesp. 119
Transition-Metal Compoundsp. 122
Electronic Structurep. 122
AB Compounds with Bandsp. 125
Localized Statesp. 127
Perovskites with Bandsp. 130
Manganites and Cluster Orbitalsp. 132
Conducting Manganitesp. 134
Oxygen at Surfacesp. 137
Appendixesp. 143
The van-der-Waals Interaction and Atomic Polarizabilityp. 143
Calculation of Proton Positionsp. 146
Radial Extension of s, p, and d Statesp. 151
The Nature of the Hydrogen Bondp. 152
Molecular Orbitals with Nonorthogonalityp. 155
Homopolar Molecular Orbitalsp. 158
Exchangep. 161
Polar Moleculesp. 162
Cyanide, Full Calculationp. 162
CN with Hybridsp. 163
Oxygen Metallizationp. 164
Metallization of CNp. 166
Lithium Energy Bandsp. 167
Metallic Crystal Structuresp. 170
Water Molecules Bonding to Metalsp. 171
Bonding in SiO2p. 174
States in the Sulphate Ionp. 175
Dioxidesp. 177
Sulphur Dioxidep. 177
Carbon Dioxidep. 180
Dioxides with Hybridsp. 181
The Special-Points Methodp. 184
Referencesp. 187
Subject Indexp. 191
Table of Contents provided by Ingram. All Rights Reserved.

ISBN: 9789814322133
ISBN-10: 981432213X
Audience: Professional
Format: Hardcover
Language: English
Number Of Pages: 212
Published: 20th September 2010
Publisher: World Scientific Publishing Co Pte Ltd
Country of Publication: SG
Dimensions (cm): 23.11 x 15.49  x 1.78
Weight (kg): 0.52