Essentials of Computational Chemistry
Theories and Models
2. Auflage September 2004
618 Seiten, Softcover
Praktikerbuch
Kurzbeschreibung
Dieses Lehrbuch hilft vor allem bei der Vermittlung grundlegender Konzepte anhand zahlreicher Beispiele aus der organischen, anorganischen und Biochemie, während die theoretischen und mathematischen Hintergründe weniger ausführlich behandelt werden.
Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.
Preface to the Second Edition.
Acknowledgments.
1. What are Theory, Computation, and Modeling?
2. Molecular Mechanics.
3. Simulations of Molecular Ensembles.
4. Foundations of Molecular Orbital Theory.
5. Semiempirical Implementations of Molecular Orbital Theory..
6. Ab Initio Implementations of Hartree-Fock Molecular Orbital.
Theory.
7. Including Electron Correlation in Molecular Orbital Theory.
8. Density Functional Theory.
9. Charge Distribution and Spectroscopic Properties.
10. Thermodynamic Properties.
11. Implicit Models for Condensed Phases.
12. Explicit Models for Condensed Phases.
13. Hybrid Quantal/Classical Models.
14. Excited Electronic States.
15. Adiabatic Reaction Dynamics.
Appendix A Acronym Glossary.
Appendix B Symmetry and Group Theory.
Appendix C Spin Algebra.
Appendix D Orbital Localization.
