Elements of physical molecular chemistry

lchm1252  2021-2022  Louvain-la-Neuve

Elements of physical molecular chemistry
6 credits
45.0 h + 22.5 h
Gonze Xavier (compensates Hautier Geoffroy); Hautier Geoffroy;

At the end of this learning unit, the student is able to :

1 The course, intended for chemistry students, gives an introduction to the microscopic aspects of the atomic and molecular world. It introduces concepts such as the electronic structure of atoms and molecules, the geometrical structure of molecules as well as the molecular movements, with the idea of relating these concepts to molecular properties and chemical reactivity. Special attention will be given to the discrete character of energy levels, to their significance, to the way they are calculated as well as to the description of individual molecules. The course serves as an introduction to molecular spectroscopy, to statistical thermodynamics and to quantum chemistry. It introduces terminology and concepts needed in organic and inorganic chemistry.
Elements of quantum mechanics: History, foundations, basic concepts, postulates and operators in quantum mechanics, resolution of simple systems. Schrodinger equation. Hydrogen atom. Approximate methods (variation theorem and perturbative approaches). He atoms and other multi-electronic atoms. Notion of spin, indistinguishability and anti-symmetry. Hartree-Fock equations. Born-Oppenheimer approximation. Diatomic and polyatomic molecules. Theory of molecular orbitals. Quantum approach of vibrations and rotations in diatomic and polyatomic molecules. Interaction of light with molecules and atoms. Selection rules.
Teaching methods
Ex cathedra lectures, visualisation of videos and optional question/answer sessions, and exercice sessions.
Evaluation methods
Students will be evaluated by a written exam without access to support.
Teaching materials
  • slides (disponibles sur moodle)
  • chapitres du livre Mac Quarrie (disponibles sur moodle)
Faculty or entity

Programmes / formations proposant cette unité d'enseignement (UE)

Title of the programme
Bachelor in Chemistry