Discovering Chemistry With Natural Bond Orbitals

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.

Keywords: Computational Chemistry & Molecular Modeling, many-electron molecular wavefunction, Natural Bond Orbitals, NBO, electronic structure software, chemical bonding, electronic structure calculations, conceptual quantum chemistry, Schr??dinger's equation, system wavefunction, nanoscience, computational biology, computational chemistry