Cantitate/Preț
Produs

Valence Bond Methods

Autor Gordon A. Gallup
en Limba Engleză Paperback – 25 iul 2005
Valence bond theory is one of two commonly used methods in molecular quantum mechanics, the other is molecular orbital theory. This book focuses on the first of these methods, ab initio valence bond theory. The book is split into two parts. Part I gives simple examples of two-electron calculations and the necessary theory to extend these to larger systems. Part II gives a set of case studies of related molecule sets designed to show the nature of the valence bond description of molecular structure. It also highlights the stability of this description to varying basis sets. There are references to the CRUNCH computer program for molecular structure calculations which is currently available in the public domain. The book will be of primary interest to researchers and students working on electronic theory and computation in chemistry and chemical physics.
Citește tot Restrânge

Preț: 31370 lei

Puncte Express: 471

Carte tipărită la comandă

Livrare economică 17-31 iulie

Livrare prin curier în România Termenul estimat este afișat lângă disponibilitate.
Transport gratuit de la 40000 lei Plată online sau ramburs, în funcție de opțiunile comenzii.
Retur gratuit în 14 zile Comandă securizată și suport în română.

Specificații

ISBN-13: 9780521021272
ISBN-10: 0521021278
Pagini: 256
Ilustrații: 46 b/w illus. 103 tables
Dimensiuni: 170 x 244 x 14 mm
Greutate: 0.45 kg
Editura: Cambridge University Press
Locul publicării:Cambridge, United Kingdom

Cuprins

Preface; Part I. Theory and Two-Electron Systems: 1. Introduction; 2. H2 and localised orbitals; 3. H2 and delocalised orbitals; 4. Three electrons in doublet states; 5. Advanced methods for larger molecules; 6. Spatial symmetry; 7. Varieties of valence bond treatments; 8. The physics of ionic structures; Part II. Examples and Interpretations: 9. Selection of structures and arrangement of bases; 10. Four simple three-electron systems; 11. Second row homonuclear diatomics; 12. Second row heteronuclear diatomics; 13. Methane, ethane and hybridization; 14. Rings of hydrogen atoms; 15. Aromatic compounds; 16. Interaction of molecular fragments; Appendix; Bibliography.

Descriere

This book focuses on ab initio valence bond theory.