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 After following Statistical Thermodynamics (2017/2018) the students are able to:
1)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 Time-dependent Perspective (2017/2018) the students
are able to:
Distinguish various excited-state 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 time-dependnet Schrödinger equation for nuclei using, standard method, time-dependent Hartree method, and
multiconfiguration time-dependent 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 Time-dependent 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 Time-dependent Perspective sets out to provide the basic knowledge on how to solve time-depenentd
Schrödingen equation for nuclei (exact and approximate methods). In particular, students will be introduced to the multi-layer
formulation that makes the treatment of medium-sized to large molecules amenable. Moreover, students will get familiar to the
concepts of diabatic and adiabatic potential energy surfaces, as well as on-the-fly quantum dynamics.
Uren per week
Onderwijsvorm Hoorcollege (LC), Werkcollege (T)
Toetsvorm Schriftelijk tentamen (WE)
Vaksoort master
Coördinator prof. dr. S.S. Faraji
Docent(en) dr. A.H. de Vries ,prof. dr. S.S. Faraji , Guest lecturer
Verplichte literatuur
Titel Auteur ISBN Prijs
Introduction to Quantum Mechanics: A Time-Dependent Perspective 2006 David J. Tannor 978-1-891389-23-8
Statistical Thermodynamics 1998 Andrew Maczek 978-0-19-855911-5
Entreevoorwaarden Quantum Chemistry courses, Molecular Quantum Mechanics 1 and 2
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