Discovering Chemistry With Natural Bond Orbitals

This book explores chemical bonds, their intrinsic energies, andthe corresponding dissociation energies which are relevant inreactivity problems. It offers the first book on conceptual quantumchemistry, a key area for understanding chemical principles andpredicting chemical properties. It presents NBO mathematicalalgorithms embedded in a well-tested and widely used computerprogram (currently, NBO 5.9). While encouraging a "look under thehood" (Appendix A), this book mainly enables students to gainproficiency in using the NBO program to re-express complexwavefunctions in terms of intuitive chemical concepts and orbitalimagery.