DescriptionIntroduction to Computational Chemistry Second Edition provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to the sophisticated. Although comprehensive in its coverage, this textbook focuses on calculating molecular structures and (relative) energies and less on molecular properties or dynamical aspects. No prior knowledge of concepts specific to computational chemistry are assumed, but the reader will need some understanding of introductory quantum mechanics, linear algebra, and vector, differential and integral calculus.
Preface to the Second Edition.
2 Force Field Methods.
3. Electronic Structure Methods: Independent-Particle Models.
4. Electron Correlation Methods.
5. Basis Sets.
6. Density Functional Methods.
7. Valence Bond Methods.
8. Relativistic Methods.
9. Wave Function Analysis.
10. Molecular Properties.
11. Illustrating the Concepts.
12. Optimization Techniques.
13. Statistical Mechanics and Transition State Theory.
14. Simulation Techniques.
15. Qualitative Theories.
16. Mathematical Methods.
17. Statistics and QSAR.
18. Concluding Remarks.
Appendix A. Notation.
B.1 The Variational Principle.
B.2 The Hohenberg-Kohn Theorems.
B.3 The Adiabatic Connection Formula.
Appendix C. Atomic Units.
Appendix D. Z-Matrix Construction.
Statistical Mechanics and Transition State Theory.
Statistics and QSAR.
- Timely new edition of highly regarded text
- Coverage ranges from first principles to latest advances
- Carefully written and structured to guide and aid students understanding of this exciting, but challenging subject
- Notation has been carefully used to comply with the most common usage
- Chapters have been written with the aim of making them as self-contained as possible, to allow flexibility in the structuring of courses and the order in which particular topics may be covered
- Web site with additional information, references and up dated material. URL:http://www.ou.dk/Nat/Chem/staff/sci/FrjE.html