Molecular Modelling for Beginners

Alan Hinchliffe (Autor)

Buch | Softcover

428 Seiten

2003
John Wiley & Sons Ltd (Verlag)
978-0-470-84310-9 (ISBN)

Infos

Molecular modeling is a field of chemistry and materials science which examines molecular phenomenon such as bond breaking, electron spin, and zero-point energy. These are intrinsically quantum mechanical and therefore have to be treated by the laws of quantum mechanics. This book deals with this subject.

---

Presenting a concise, basic introduction to modelling and computational chemistry this text includes relevant introductory material to ensure greater accessibility to the subject. Provides a comprehensive introduction to this evolving and developing field Focuses on MM, MC, and MD with an entire chapter devoted to QSAR and Discovery Chemistry. Includes many real chemical applications combined with worked problems and solutions provided in each chapter Ensures that up-to-date treatment of a variety of chemical modeling techniques are introduced.

Inhalt

1 Introduction.2 Electric Charges and Their Properties.3 The Forces Between Molecules.4 Balls on Springs.5 Molecular Mechanics.6 The Molecular Potential Energy Surface.7 A Molecular Mechanics Calculation.8 Quick Guide to Statistical Thermodynamics.9 Molecular Dynamics.10 Monte Carlo.11 Introduction to Quantum Modelling.12 Quantum Gases.13 One-Electron Atoms.14 The Orbital Model.15 Simple Molecules.16 The HF-LCAO Model.17 HF-LCAO Examples.18 Semi-empirical Models.19 Electron Correlation.20 Density Functional Theory and the Kohn-Sham.21 Miscellany.Appendix: A Mathematical Aide-Memoire.References.Index.

Produkt-Details

• Erscheint lt. Verlag: 8.8.2003
• Zusatzinfo: Illustrations
• Verlagsort: Chichester
• Sprache: englisch
• Maße: 172 x 245 mm
• Gewicht: 742 g
• Einbandart: Paperback
• Themenwelt: Naturwissenschaften ► Chemie ► Physikalische Chemie
• ISBN-10: 0-470-84310-1 / 0470843101
• ISBN-13: 978-0-470-84310-9 / 9780470843109
• Zustand: Neuware