|
|
|
|
|
|
|
|
1. |
Record Nr. |
UNINA9910143552303321 |
|
|
Titolo |
Reviews in computational chemistry . Volume 21 [[electronic resource] /] / edited by Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari ; editor emeritus Donald B. Boyd |
|
|
|
|
|
|
|
Pubbl/distr/stampa |
|
|
Hoboken, NJ, : Wiley-VCH, c2005 |
|
|
|
|
|
|
|
ISBN |
|
1-280-27542-1 |
9786610275427 |
0-470-24710-X |
0-471-72089-5 |
0-471-72088-7 |
|
|
|
|
|
|
|
|
Descrizione fisica |
|
1 online resource (475 p.) |
|
|
|
|
|
|
Collana |
|
Reviews in Computational Chemistry ; ; v.21 |
|
|
|
|
|
|
Altri autori (Persone) |
|
|
|
|
|
|
Disciplina |
|
|
|
|
|
|
|
|
Soggetti |
|
Chemistry - Data processing |
Chemistry - Mathematics |
|
|
|
|
|
|
|
|
Lingua di pubblicazione |
|
|
|
|
|
|
Formato |
Materiale a stampa |
|
|
|
|
|
Livello bibliografico |
Monografia |
|
|
|
|
|
Note generali |
|
Description based upon print version of record. |
|
|
|
|
|
|
Nota di bibliografia |
|
Includes bibliographical references and indexes. |
|
|
|
|
|
|
Nota di contenuto |
|
Reviews in Computational Chemistry Volume 21; Preface; Contents; Contributors; Contributors to Previous Volumes; 1. Ab Initio Quantum Simulation in Solid State Chemistry; Introduction; Translation Invariance Properties in a Crystal; The Direct Lattice; The Reciprocal Lattice; Bloch Theorem and Periodic Boundary Conditions; One-Electron Electrostatic Hamiltonian; Discussion of Band Structure Through a Few Simple Examples; A Monoatomic Linear Chain; A Two-Dimensional Periodic Example: Graphite; Three-Dimensional Periodic Examples; From the Band Structure to the Total Energy |
Use of Symmetry in Reciprocal SpaceTotal Energy, Energy Differences, and Derivatives; Cohesive Energy; Polymorphism; Magnetic Phases; Positional Isomorphous Phases; Energy Derivatives; Modeling Surfaces and Interfaces; The Slab Model; Specifying the Surface Plane-Miller Indices; Choosing the Surface Termination; Surface Formation Energy and Stability; Surface Relaxation and Reconstruction; Vicinal Surfaces-Modeling Steps and Kinks; Adsorption on Surfaces; Interfaces; Modeling |
|
|
|
|