Discovering Chemistry with Natural Bond Orbitals

Description

This book explores chemical bonds, their intrinsic energies, and the corresponding dissociation energies which are relevant in reactivity problems. It offers the first book on conceptual quantum chemistry, a key area for understanding chemical principles and predicting chemical properties. It presents NBO mathematical algorithms embedded in a well-tested and widely used computer program (currently, NBO 5.9). While encouraging a "look under the hood" (Appendix A), this book mainly enables students to gain proficiency in using the NBO program to re-express complex wavefunctions in terms of intuitive chemical concepts and orbital imagery.Content: Chapter 1 Getting Started (pages 1–9): Chapter 2 Electrons in Atoms (pages 10–33): Chapter 3 Atoms in Molecules (pages 34–50): Chapter 4 Hybrids and Bonds in Molecules (pages 51–91): Chapter 5 Resonance Delocalization Corrections (pages 92–134): Chapter 6 Steric and Electrostatic Effects (pages 135–154): Chapter 7 Nuclear and Electronic Spin Effects (pages 155–175): Chapter 8 Coordination and Hyperbonding (pages 176–208): Chapter 9 Intermolecular Interactions (pages 209–230): Chapter 10 Transition State Species and Chemical Reactions (pages 231–251): Chapter 11 Excited State Chemistry (pages 252–296):