Molecular Orbital Theory - Course T0 - 1998

Professor N C Handy

Abstract:

This course continues an examination of the basic principles of theoretical chemistry from which one can understand the whole of chemistry. The key quantity is the electron density which is expressed in terms of molecular orbitals. Molecular orbital theory is used in applications to problems of interest in organic, physical and inorganic chemistry. It is demonstrated how a qualitative understanding may be obtained and how sophisticated calculations can be employed.

Synopsis
The Quantum Mechanical Origin of Orbitals
The Molecular Orbital Approximation
Molecular Orbitals
The Molecular Orbital Wavefunction
The Equations for the Orbitals
Valence-Bond Theory
Symmetry
Group Theory
To Determine Symmetry Orbitals
Orbital Energy Level Diagrams
Walsh Diagrams
The shape of AB₂ molecules
Perturbation Theory
Huckel Theory using Symmetry
The Valence-Bond description of Benzene
Symmetry and the Woodward-Hoffmann Rules
- butadiene-cyclobutene
- Dissociation of Formaldehyde
Cyclic Hydrocarbons
The Symmetry of Molecular Vibrations
Self Consistent Field Theory
- The Potential Energy Surface and the Hamiltonian
- The Electron Density
- The Orbital Equation
- The Energy Expression
- Basis sets and the Self Consistent Equations
- Density Functional Theory
Examples

This document was generated using the L aTeX2HTML translator Version 98.1 release (February 19th, 199 8)

The translation was initiated by Rika Kobayashi on 1998-10-05

Nicholas Handy
1998-09-23