Modelling molecules and extended systems

Duration

50h Th

Number of credits

Lecturer

Bernard Leyh, Françoise Remacle

Coordinator

Bernard Leyh

Language(s) of instruction

English language

Organisation and examination

Teaching in the first semester, review in January

Schedule

Schedule online

Units courses prerequisite and corequisite

Prerequisite or corequisite units are presented within each program

Learning unit contents

The course is devoted to the advanced methods of quantum chemistry that allow to investigate the properties of complex molecular systems and thier reactivity, including solvent effects.
The part on extended systems consists of four chapters. 1. Brief review of the principles of statistical thermodynamics: Maxwell-Boltzmann, Fermi-Dirac and Bose-Einstein statistics 2. Vibrational properties of crystalline solids (acoustic and optical phonons) and statistical calculation of the associated macroscopic properties 3. Electronic structure of crystalline solids (dispersion curves, density of states) and statistical calculation of the associated macroscopic properties 4. Conduction properties of materials

Learning outcomes of the learning unit

Be able to choose and to use advanced methods of quantum chemistry suitable to investigate the properties of complex systems such as the supramolecular complexes, metallic clusters and nanostructures, hybrid complexes metallic cluster - organic ligand.
Be able to interpret the macroscopic properties of materials based on the knowledge of the sub-microscocopic world, which is most familiar to chemists. The course aims therefore at giving the students the appropriate tools to understand material sciences.

Prerequisite knowledge and skills

Basic notions of quantum chemistry
Thermodynamics and spectroscopy (bachelor level)
The course is based on physical and chemical concepts taught during the first three years (general physics, chemical thermodynamics, macroscopic physical chemistry, molecular physical chemistry). In mathematics, the knowledge of derivatives and integrals is required. The student is required to study again by him(her)self those topics that are no longer familiar to him or her.

Planned learning activities and teaching methods

Theoretical course during the first quadrimester. Schedule available online: http://www.facsc.ulg.ac.be/cms/c_5000/fr/accueil
The course is taught in English.
Problem solving classes will be organized within the scheduled lectures.

Mode of delivery (face-to-face ; distance-learning)

first quarter

Recommended or required readings

available

Assessment methods and criteria

Oral and written exam
To obtain a global grade of at least 8/20, it is required to reach at least 8/20 in both parts (F. Remacle, Quantum chemistry of complex molecular systems; B. Leyh, Extended systems, solid state) of the course.

Work placement(s)

Organizational remarks

Contacts

Françoise Remacle Chemistry Department, B6c phone : 04 3662347 email : fremacle@ulg.ac.be
Bernard Leyh Department of Chemistry, Building B6c (Office R77 and lab S72), B-4000 Liège 1 (Sart Tilman) Phone: +32/(0)4/366.34.25 - E-mail : Bernard.Leyh@uliege.be
Exercise classes: Vincent Natalis (B6a, -2; 04/3663335)

Items online