Includes bibliographical references and index.

1. Potential energy surfaces -- Section I. Theoretical models -- 2. Quantum chemical models -- 3. Molecular mechanics models -- 4. Graphical models -- Section II. Choosing a model -- 5. Equilibrium geometries -- 6. Reaction energies -- 7. Vibrational frequencies and thermodynamic quantities -- 8. Equilibrium conformations -- 9. Transition-state geometries and activation energies -- 10. Dipole moments -- 11. Overview of performance and cost -- Section III. Doing calculations -- 12. Obtaining and using equilibrium geometries -- 13. Using energies for thermochemical and kinetic comparisons -- 14. Dealing with flexible molecules -- 15. Obtaining and using transition-state geometries -- 16. Obtaining and interpreting atomic charges -- Section IV. Case studies -- 17. Stabilizing "unstable" molecules -- 18. Kinetically-controlled reactions -- 19. Applications of graphical models -- Appendix A. Supplementary data -- Appendix B. Common terms and acronyms. This book is intended to assist in getting started with calculations not only to rationalize experimental observations but also as a powerful prelude to experimental work.