Discovering Chemistry With Natural Bond Orbitals [Paperback]

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.

Preface

1 Getting Started

1.1 Talking to your electronic structure system

1.2 Helpful tools

1.3 General $NBO keylist usage

1.4 Producing orbital imagery

Problems and Exercises

2 Electrons in Atoms

2.1 Finding the electrons in atomic wavefunctions

2.2 Atomic orbitals and their graphical representation

2.3 Atomic electron configurations

2.4 How to find electronic orbitals and configurations in NBO output

2.5 Natural Atomic Orbitals and the Natural Minimal Basis

Problems and Exercises

3 Atoms in Molecules

3.1 Atomic orbitals in molecules

3.2 Atomic configurations and atomic charges in molecules

3.3 Atoms in open-shell molecules

Problems and Exercises

4 Hybrids and Bonds in Molecules

4.1 Bonds and lone pairs in molecules

4.2 Atomic hybrids and bonding geometry

4.3 Bond polarity, elecló.