Selected Topics in Theoretical Chemistry
Faculteit  Science and Engineering 
Jaar  2016/17 
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 βstrand 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 NonLinear 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 NonLinear 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. H.B. Braam  
Docent(en)  prof. dr. H.B. Braam , Gastdocent(en)  
Verplichte literatuur 


Entreevoorwaarden  
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