Atomistics & reactivity

The first part of this course presents the basics of quantum chemistry for chemists and physical chemists. It begins by reviewing the principles of quantum mechanics and its master equation, the Schrödinger equation. The solution of the Schrödinger equation in simple cases and the concepts of wave functions and quantization are presented and illustrated in simple cases. The hydrogen atom is then studied.

The course also examines approximation methods that can be used to determine the properties of complex systems where Schrödinger's equation cannot be solved directly. The effect of spin on the electronic properties of atoms and molecules will also be discussed.

The second part of this course focuses on the quantum description of molecular properties and reactivity. The qualitative construction of molecular orbitals using symmetry properties will be introduced, and the link between molecular orbital diagrams and chemical bonding will be explained. The link between molecular geometry and electronic structure will be discussed. This course will then focus on Hückel's method, which is used to obtain molecular orbital diagrams of π systems. The classic concepts of conjugation, delocalization, donor or acceptor character, and aromaticity will be studied in this approach. Frontier orbital theory is used to rationalize molecular reactivity (cycloadditions, electrocyclization) and molecular geometries.