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.
Table of Contents :
Preface to the First Edition.
Preface to the Second Edition.
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
6. Ab Initio Implementations of Hartree-Fock
7. Including Electron Correlation in Molecular
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.