Teacher(s)
Language
French
Prerequisites
LCHM1252 Quantum chemistry 1.
LCHM1232 Mathematics applied to chemistry (as part of the additionnal module in chemistry or through an elective course in the minor).
LCHM1232 Mathematics applied to chemistry (as part of the additionnal module in chemistry or through an elective course in the minor).
Main themes
The course offers an introduction to quantum chemistry, i.e. the use of quantum mechanical principles to calculate the properties of molecules and solids.
The course presents the most important theories of the field starting from Hartree-Fock and extending to more modern approaches (post-Hartree-Fock and density functional theory (DFT)).
The course also gives an introduction to the use of modern quantum chemistry software by the student.
The course presents the most important theories of the field starting from Hartree-Fock and extending to more modern approaches (post-Hartree-Fock and density functional theory (DFT)).
The course also gives an introduction to the use of modern quantum chemistry software by the student.
Learning outcomes
At the end of this learning unit, the student is able to : | |
| 1 | This course aims to initiate the chemistry students to the essential of quantum chemistry and its application to theoretical and/or model chemistry. It is not limited to formal teaching, but includes an introduction to the practice of the discipline by discussing some carefully chosen examples. |
Content
This course introduces the fundamentals of quantum chemistry for characterizing the electronic structure of polyatomic molecules, first in a qualitative manner using group theory, and then by introducing semi-empirical and ab initio computational methods. Hückel’s semi-empirical method is introduced for the analysis of polyenes. The Hartree-Fock method is then discussed in detail. Wavefunction-based correlated methods are then described. The treatment of light-matter interactions is also covered.
Teaching methods
Interactive lectures with optional question-and-answer sessions.
Exercise sessions and a required lab are organized to help students understand the material.
A report will be required for the lab session.
Exercise sessions and a required lab are organized to help students understand the material.
A report will be required for the lab session.
Evaluation methods
The lab report accounts for 10% of the final grade.
Students will be evaluated by a two-part exam (90% of the final grade): a closed-book written exam and an oral exam.
Students will be evaluated by a two-part exam (90% of the final grade): a closed-book written exam and an oral exam.
Other information
Understanding this course requires weekly work on the student’s part, as the concepts are developed progressively throughout the course. Attendance is therefore strongly recommended.
Online resources
Teaching materials
- slides (disponibles sur moodle)
- Ressources bibliographiques diverses (disponibles sur moodle)
- Carnet d'exercices (disponibles sur moodle)
- Carnet de laboratoire (disponibles sur moodle)
Faculty or entity
Programmes / formations proposant cette unité d'enseignement (UE)
Title of the programme
Sigle
Credits
Prerequisites
Learning outcomes
Bachelor in Chemistry
