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.
Auflage
Sprache
Verlagsort
Zielgruppe
Für höhere Schule und Studium
Für Beruf und Forschung
Maße
Höhe: 244 mm
Breite: 170 mm
Dicke: 34 mm
Gewicht
ISBN-13
978-0-470-09182-1 (9780470091821)
Schweitzer Klassifikation
Christopher Cramer, Professor of Computational Chemistry Department of Chemistry, University of Minnesota,Minneapolis, USA
Autor*in
University of Minnesota
Preface to the First Edition.
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.
