Theoretical alchemy : modeling matter

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Theoretical alchemy : modeling matter / Walter Harrison

資料種別:: 図書
出版情報:: Singapore : World Scientific, c2010
形態:: xiii, 196 p. ; 24 cm
著者名:: Harrison, Walter A. (Walter Ashley), 1930- <DA00772863>
ISBN:: 9789814322133 [981432213X] (: hbk)
書誌ID:: BB03924856

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注記:

Includes bibliographical references and index

主題:

Chemical bonds; Density functionals; Electronic structure; Solid state chemistry; Solid state physics

言語:

英語

目次情報:

Author's Note

Atomic States / 1：

Atomic Energy Levels / 1.1：

Atomic Levels as a Basis for Other Systems / 1.2：

Electron Density Distributions / 1.3：

The Basis of Pseudopotentials / 1.4：

Electron-Electron Interactions / 1.5：

Nuclear Structure / 1.6：

Hydrides / 2：

Hydrogen Molecules / 2.1：

Central Hydrides / 2.2：

Cohesion in the Central Hydrides / 2.3：

Ice and the Hydrogen Bond / 2.4：

Liquids and Solutions / 2.5：

Water near Metal Surfaces / 2.6：

Molecules / 3：

Molecular Orbitals / 3.1：

Lithium Molecule / 3.2：

Homopolar Molecules, Coupling / 3.3：

Polar Molecules, Hybrids / 3.4：

Hydrocarbons / 3.5：

Revisiting Hydrides / 3.7：

Simple Metals / 4：

A Linear Chain / 4.1：

Three-Dimensional Lattices / 4.2：

Cohesion in Simple Metals / 4.3：

Other Properties / 4.4：

Covalent Solids / 4.5：

Homopolar Semiconductors / 5.1：

Compound Semiconductors / 5.2：

Energy Bands / 5.3：

Other Nonmetallic Elements / 5.4：

Resonant Bonds / 5.5：

Covalent Insulators / 5.6：

Ionic Compounds / 6：

Cohesive Energies / 6.1：

Color Centers and Molecular Ions / 6.2：

Dioxides / 6.4：

Oxyanions and Solutions / 6.5：

Transition and f-Shell Metals / 7：

Transition Metals / 7.1：

The Friedel Model and Cohesion / 7.2：

Rare-Earth Metals / 7.3：

Actinides / 7.4：

Transition-Metal Compounds / 8：

Electronic Structure / 8.1：

AB Compounds with Bands / 8.2：

Localized States / 8.3：

Perovskites with Bands / 8.4：

Manganites and Cluster Orbitals / 8.5：

Conducting Manganites / 8.6：

Oxygen at Surfaces / 8.7：

Appendixes

The van-der-Waals Interaction and Atomic Polarizability / 1A：

Calculation of Proton Positions / 2A：

Radial Extension of s, p, and d States / 2B：

The Nature of the Hydrogen Bond / 2C：

Molecular Orbitals with Nonorthogonality / 3A：

Homopolar Molecular Orbitals / 3B：

Exchange / 3C：

Polar Molecules / 13D：

Cyanide, Full Calculation / 3D1：

CN with Hybrids / 3D2：

Oxygen Metallization / 3D3：

Metallization of CN / 3D4：

Lithium Energy Bands / 4A：

Metallic Crystal Structures / 4B：

Water Molecules Bonding to Metals / 4C：

States in the Sulphate Ion / 5A：

Sulphur Dioxide / 6A：

Carbon Dioxide / 6A2：

Dioxides with Hybrids / 6B：

The Special-Points Method / 8A：

References

Subject Index

Author's Note

Atomic States / 1：

Atomic Energy Levels / 1.1：

Atomic Levels as a Basis for Other Systems / 1.2：

Electron Density Distributions / 1.3：

The Basis of Pseudopotentials / 1.4：

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