Quantum chemistry

Theoretical chemistry now plays a major role in many areas of experimental chemistry. This is due to its power to interpret most of the physico-chemical behaviors of matter, and also to its growing predictive power through the implementation of new models and new computational tools generated by the rise of computer science. Engineers must be able to take a critical look at the capabilities and limitations of these new study tools. As these tools are mainly based on Quantum Chemistry, the foundations provided by this course are necessary to be able to theoretically describe the physical and chemical properties of molecules.
The aim of this course is to provide an overview of the different modern representations of the electronic structure of chemical systems, and to provide an introduction to the calculation methods commonly used in "ab initio" or "semi-empirical" molecular modeling software (e.g. GAUSSIAN, AMPAC etc.). Various approximate structural models will be used, depending on the objectives (quantitative or only qualitative) and properties to be studied or simulated.

elements of general chemistry, atomics, physics and mathematics at the level of "Classes Préparatoires Math-Sup, Math-Spé" or Licence 1st and 2nd years.

(Number of 1h20 slots in brackets)
CHAP I - DIATOMIC MOLECULES - CR (2) + TD (2)
- Born-Oppenheimer approximation
- LCAO approximation, formation of molecular orbitals (MOs)
- Method of linear variations

CHAP II - SELF-COHERING FIELD METHOD: HARTREE-FOCK - CR (2) + TD (2)
- Principle of the Hartree-Fock (HF) model
- Orbital energy and electronic energy
- OM development on a : Roothan's method
- Electron density
- Limits of the HF model and configuration interaction (CI) model

CHAP III - SEMI-EMPIRICAL METHODS AND SIMPLIFIED MODELS - CR (1) + TD (2)
- Semi-empirical valence methods
- Hückel and extended Hückel methods
- Boundary orbitals
CHAP IV - THE MOLECULAR ORBITAL MODEL - Generalization - CR (2) + TD (2)
- Symmetry of Molecular Orbitals (MOs)
- Analysis of MO formation
- Correlation diagrams
- Bond index, atomic partial charge
- Charge transfer analysis

Physical and Analytical Chemistry

L. RIVAIL - Eléments de Chimie Quantique à l'usage des chimistes, Inter-Editions et Editions du CNRS (1999) P.W. ATKINS and R.S. FRIEDMAN - Molecular Quantum Mechanics, 3rd edition Oxford University Press (1999)
R. LALANNE, A. DUCASSE, J. HOARAU, J.C. RAYEZ et al - Structure électronique et liaison chimique, Masson (1992), English edition, World Scientifc Publishers (1994) I.N. LEVINE - Quantum Chemistry, Prentice Hall (1999)