This is the first of six chapters of the Ph D thesis referred to on the Postgrad page
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Molecular orbital computations on the electronic structure
of pi-electron and d-electron systems
Molecular orbital electronic wavefunctions
Contents
| Section | Title | Page |
| 1.01 | Introduction | 1 |
| 1.02 | Molecular Orbitals | 3 |
| 1.03 | Molecular Terms | 5 |
| 1.04 | Exchange Degeneracy | 8 |
| 1.05 | Spin Degeneracy | 14 |
| 1.06 | Orbital Degeneracy | 18 |
| 1.07 | Real vs Complex | 21 |
| 1.08 | Hartree Fock Equations | 24 |
| 1.09 | Roothaan Equations | 27 |
| 1.10 | Population Matrix | 29 |
| 1.11 | Roothaan Invariance | 31 |
| 1.12 | Molecular Symmetry | 33 |
| 1.13 | Configuration Interaction | 38 |
| 1.14 | Core-Valence Separation | 45 |
| 1.15 | NDO Approximations | 51 |
| References 1 | 60 |