Quantum Chemistry
[CHM1353]
[22.5h + 7.5h] 3 credits
Teacher(s): Daniel Peeters
Language: French
Level: First
Aims
Main themes
Content and teaching methods
- Concepts and methods of current use in molecular and chemical modelling are presented: A short introduction to the formalism is given. Keywords: Orbital model; Hartree-Fock method; Roothaan LCAO-SCF MO expansion, Configuration Interaction, Molecular properties.
- Applications: Potential energy surfaces are discussed and analysed in relation to the molecular structure of isolated molecules. Discovering isomers, conformers and other stationary points on the surface leads to evaluate the relative energies and transition barriers involved by structural changes of a molecule. A reaction pathway can be deduced from considering interacting molecules.
- A selected example is explicitly studied with the aid of quantum chemical computation software: Keywords: Obtaining a structure; analysing the electron distribution and charge population; imaging electron densities and their reorganisation;
Other information (prerequisite, evaluation (assessment methods), course materials recommended readings, ...)
Evaluation: written exam.
Documents: detailed plan of the course and reference books.