Manuscripts - Postgrad - Chapter 1

This is the first of six chapters of the Ph D thesis referred to on the Postgrad page
Each individual page is displayed in its original typescript / handwritten format.
If you wish to download the entire chapter in a single pdf file, click here

Molecular orbital computations on the electronic structure
of pi-electron and d-electron systems

Molecular orbital electronic wavefunctions

Contents

SectionTitlePage
1.01Introduction1
1.02Molecular Orbitals3
1.03Molecular Terms5
1.04Exchange Degeneracy8
1.05Spin Degeneracy14
1.06Orbital Degeneracy18
1.07Real vs Complex21
1.08Hartree Fock Equations24
1.09Roothaan Equations27
1.10Population Matrix29
1.11Roothaan Invariance31
1.12Molecular Symmetry33
1.13Configuration Interaction38
1.14Core-Valence Separation45
1.15NDO Approximations51
References 160