Atomic Science & Reactivity

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

The course also examines approximation methods used to determine the properties of complex systems where the Schrödinger 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 connection between molecular orbital diagrams and chemical bonding will be explained. The relationship between molecular geometry and electronic structure will be discussed. This course will then examine the Hückel method, which is used to obtain molecular orbital diagrams for π systems. The classical concepts of conjugation, delocalization, donor and acceptor character, and aromaticity will thus be studied within this framework. Bound orbital theory is used to explain molecular reactivity (cycloadditions, electrocyclization) and molecular geometries.