Models for Bonding in Chemistry

1 Mathematical Foundations.

1.1 Matrices and Systems of Linear Equations.

1.2 Properties of Eigenvalues and Eigenvectors.

1.3 Variational Approximations.

1.4 The Atomic Units.

1.5 The Electron Distribution in Molecules.

1.6 Exchange-Overlap Densities and The Chemical Bond.

Part 1: Short-Range Interactions.

2 The Chemical Bond.

2.1 An Elementary Molecular Orbital Model.

2.2 Bond Energies and Pauli Repulsions in Homonuclear Diatomics.

2.3 Multiple Bonds.

2.4 The Three-Centre Double Bond in Diborane.

2.5 The Heteropolar Bond.

2.6 Stereochemistry of Polyatomic Molecules.

2.7 sp-Hybridization Effects in First-Row Hydrides.

2.8 Delocalized Bonds.

2.9 Appendices.

3 An Introduction to Bonding in Solids.

3.1 The Linear Polyene Chain.

3.2 The Closed Polyene Chain.

3.3 A Model for the One-Dimensional Crystal.

3.4 Electronic Bands in Crystals.

3.5 Insulators, Conductors, Semiconductors, and Superconductors.

3.6 Appendix: The Trigonometric Identity.

Part 2: Long-Range Interactions.

4 The Van der Waals (VdW) Bond.

4.1 Introduction.

4.2 Elements of Rayleigh-Schroedinger (RS) Perturbation Theory.

4.3 Molecular Interactions.

4.4 The Two-State Model of Long-Range Interactions.

4.5 The Van der Waals Interactions.

4.6 The C₆ Dispersion Coefficient for the H-H Interaction.

4.7 The Van der Waals Bond.

4.8 The Keesom Interaction.

5 The Hydrogen Bond.

5.1 A Molecular Orbital Model of The Hydrogen Bond.

5.2 Electrostatic Interactions and The Hydrogen Bond.

5.3 The Electrostatic Model of The Hydrogen Bond.

5.4 The Rg-HF Heterodimers.

References.

Author Index.

Subject Index.