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.
Sprache
Verlagsort
Zielgruppe
Illustrationen
103 Tables, unspecified; 46 Line drawings, unspecified
Maße
Höhe: 250 mm
Breite: 175 mm
Dicke: 18 mm
Gewicht
ISBN-13
978-0-521-80392-2 (9780521803922)
Copyright in bibliographic data and cover images is held by Nielsen Book Services Limited or by the publishers or by their respective licensors: all rights reserved.
Schweitzer Klassifikation
Professor of Chemistry at the University of Nebraska, Lincoln.
Autor*in
University of Nebraska, Lincoln
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.
