Selected Topics in Theoretical Chemistry
Faculteit  Science and Engineering 
Jaar  2018/19 
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  After following Statistical Thermodynamics (2017/2018) the students are able to: Derive, understand and use the Boltzmann Law and the Molecular Partition Function and work with the transition from molecules to moles; 2. Formulate the canonical partition functions for translational, rotational, vibrational and electronic degrees of freedom; 3. Use thermodynamic functions; 4. Discuss the roles of the degrees of freedom of ideal monatomic and diatomic gases; 5. Work with rotational, vibrational and electronic partition functions and calculate equilibrium constants. 6. After following the lecture series on Quantum Mechanics: A Timedependent Perspective (2017/2018) the students are able to: Distinguish various excitedstate deactivation pathways; 7. Discuss the difference between diabatic and adiabatic electronics state and how to construct them; 8. Drive vibronic coupling hamiltonian for 2x2 electronic states; 9. Solve timedependnet Schrödinger equation for nuclei using, standard method, timedependent Hartree method, and multiconfiguration timedependent Hartree method; 10. Extract dynamical observables, such as spectra, electronic population, and probability density. 

Omschrijving  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 2017/2018 are 1) "Statistical Thermodynamics" and 2) "Quantum Mechanics: A Timedependent Perspective". 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. Quantum Mechanics: A Timedependent Perspective sets out to provide the basic knowledge on how to solve timedepenentd Schrödingen equation for nuclei (exact and approximate methods). In particular, students will be introduced to the multilayer formulation that makes the treatment of mediumsized to large molecules amenable. Moreover, students will get familiar to the concepts of diabatic and adiabatic potential energy surfaces, as well as onthefly quantum dynamics. 

Uren per week  
Onderwijsvorm 
Hoorcollege (LC)
(Lecture 56 hrs, self study 84 hrs) 

Toetsvorm 
Schriftelijk tentamen (WE)
(Written exam with open questions.) 

Vaksoort  master  
Coördinator  prof. dr. S.S. Faraji  
Docent(en)  dr. A.H. de Vries ,prof. dr. S.S. Faraji  
Verplichte literatuur 


Entreevoorwaarden  Quantum Chemistry courses, Molecular Quantum Mechanics 1 and 2  
Opmerkingen  A number of points is divided over the questions and the final mark is calculated as 10*#points/max#points)  
Opgenomen in 
