1.   Introduction

   What should you know already ?
   Localized and Non-Localized Approached to Bonding

2.   Exact Solutions to the Schrödinger Equation ?

3.   The Way Forward - Assumptions and Approximations

   Simplification 1 (Born - Oppenheimer Approximation)
   Simplification 2 (Orbital Approximation)
   Simplification 3 (LCAO Approximation)

4.   LCAO and the Variational Principle

   The Variational Principle
   Procedure for Implementing the Principle
   Overlap of Two Atomic Orbitals
   Summary of Terminology
   The Secular Equations and Secular Determinant
      Case 1 : Overlap of Two Identical Orbitals
      Case 2 : Overlap of Two Dissimilar Orbitals
      What are the Molecular Orbital Wavefunctions ?

5.   Partial Charges and Bond Orders

   Partial Charges
   Bond Orders

6.   Hückel Theory

   Basic Assumptions
   A Closer Look at the Secular Determinant
   Linear Conjugated Hydrocarbons
   Cyclic Conjugated Hydrocarbons

7.   Symmetry and Hybridisation

   Appendix 1 : Minimization of the Expression for the Orbital Energy

   Appendix 2 : Determinants and Simultaneous Equations

   Appendix 3 : Normalisation of MOs and Electron Density Distribution

Conditions of Use : This material may be downloaded by individuals for their own personal use - any teachers/educators wishing to use this material as part of an institutional course should contact R.M.Nix@qmul.ac.uk for details of the licensing costs.

Disclaimer - the above material may be downloaded but is provided 'as is' without express or implied warranties. The material is provided gratuitously for personal use and in good faith, but the suppliers shall not be liable for any effects arising from errors/mistakes in the material.