Lectures: 14 h

Objectives

In this course, we will use quantum mechanics to understand the properties of molecules. Although we will follow a rigorous approach based on the Schrödinger equation, we will also introduce simple and efficient approximate models to determine the behavior of electrons in molecules. In particular, we will see what are the forces responsible for the assembly of molecular edifices and what are the different types of chemical bond between atoms. We will also discuss the structural preference of molecules (linear, trigonal, cyclic geometry...) as well as their ability to react with other molecules.

Syllabus

1. Atoms
   
   
   • Hydrogen atom in quantum mechanics
     
   • Polyelectronic atoms
     
   • Properties of atoms in the periodic table
   
   
2. Theory of molecular orbitals
   
   
   • Molecular Hamiltonian
     
   • LCAO theory
     
   • Interaction between two AO
     
   • Diatomic molecules A₂
   
   
3. From small size to large size molecules
   
   
   • AH molecules
     
   • AH₂ molecules
     
   • AH₃ molecules
     
   • AH₄ molecules
     
   • Larges size molecules
     
   • Correlation diagrams
   
   
4. Hückel theories
   
   
   • Hückel and extended Hückel theories
     
   • Conjugated molecules
   
   
5. Introduction to chemical reactivity
   
   
   • Frontier molecular orbitals
     
   • Ionic chemical reactions
     
   • Cycloadditions

Requirements : Quantum and atomistic mechanics.

Evaluation mechanism : Written examination.

Last Modification : Wednesday 31 May 2017