Selected Topics in Theoretical Chemistry

Faculteit Science and Engineering
Jaar 2017/18
Vakcode CHF4205E
Vaknaam Selected Topics in Theoretical Chemistry
Niveau(s) master
Voertaal Engels
Periode semester II a (Other part of the course depends on the availability of the guest lecturer.)
ECTS 5
Rooster rooster.rug.nl

Uitgebreide vaknaam Selected Topics in Theoretical Chemistry
Leerdoelen The students gain insight in two contemporary, advanced topics relevant for theoretical chemistry.
The two topics may change from year to year, depending on the guest lecturers. The topics for 2013/2014 are "Statistical Thermodynamics" and "Computational Science of Nonlinear Optical Materials". Topics in other years have amongst others been: "Relativistic Quantum Chemistry" and "Electron Gas Theory".

After following Statistical Thermodynamics (2013/2014) the students are able to:
- Derive, understand and use the Boltzmann Law and the Molecular Partition Function;
- Work with the transition from molecules to moles;
- Formulate the canonical partition functions for translational, rotational, vibrational and electronic degrees of freedom;
- Use thermodynamic functions;
- Discuss the roles of the degrees of freedom of ideal monatomic and diatomic gases;
- Work with rotational, vibrational and electronic partition functions and calculate equilibrium constants.

After following the lecture series on Computational Science of Nonlinear Optical Materials (2013/2014) the students are able to:
- Understand and reproduce the principles of nonlinear optics and nonlinear optical (NLO) materials;
- Search infrared NLO materials among metal cluster compounds by using computational tools;
- Discuss the NLO properties of crystalline systems and know how to compute/predict them;
- Discuss the NLO properties of polymeric compounds and know how to compute/predict them;
- Discuss the NLO properties of a selected group of materials, in the present case β-strand polyglycine single chains.
Omschrijving The two topics may change from year to year, depending on the guest lecturer.

As an example, the topics of 2013/2014 were: Statistical Thermodynamics (RUG lecturer Dr. A.H. de Vries) and Computational Science of Non-Linear Optical Materials (guest lecturer Prof.Dr. K.Wu ). Statistical Thermodynamics sets out to provide the basic knowledge that will lead the students from their existing knowledge of elementary thermodynamics to an understanding and calculation of the predictable statistical behaviour of assemblies of large numbers of identical molecules. The lectures of Computational Science of Non-Linear Optical Materials give the students insight in the relations between composition, structure and NLO properties of materials.
Uren per week
Onderwijsvorm Hoorcollege (LC), Werkcollege (T)
Toetsvorm Schriftelijk tentamen (WE)
Vaksoort master
Coördinator prof. dr. S.S. Faraji
Docent(en) prof. dr. S.S. Faraji , Gastdocent(en)
Verplichte literatuur
Titel Auteur ISBN Prijs
Literature will be announced once the topics are known.
Entreevoorwaarden
Opmerkingen
Opgenomen in
Opleiding Jaar Periode Type
MSc Chemistry  (Electives) - semester II a keuze
MSc Erasmus Mundus Chemistry (TCCM)  (Core programma) 1 semester II a verplicht