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Quantum Reaction Dynamics (QRD)


Admission requirements

Elective course in MSc Chemistry, MSc Life Science and Technology
For students with a BSc in MST, LST or equivalent who have completed at least one course theoretical chemistry.


We discuss how cross sections and probabilities for reaction can be calculated quantum mechanically for chemical reactions, based on three examples (two-dimensional model of the gas phase reaction A + BC → AB + C, photodissociation of a tri-atomic molecule, and the dissociation of a diatomic molecule on a surface). Subjects include: the scattering boundary conditions, the time-dependent and the time-independent Schrödinger equation, the stationary and the time-dependent wave function, the wave packet method, the choice of the initial wave packet, the propagation of the time-dependent wave function, the representation of the wave function and the action of the Hamiltonian operator on the wave function, and the asymptotic analysis. We also discuss several applications of the theory.

Course objectives

After the course, students:

  • have a basic knowledge of the time-dependent wave packet (TDWP) method for molecule-surface reaction dynamics

  • are able to read and analyse specialist literature within the field of molecule-surface reaction dynamics, photodissociation dynamics, and gas phase reaction dynamics

  • are able to interrelate theoretical and experimental work done on similar systems

  • can present orally a resume of a scientific article from the field with aid of presentation software (e.g. MS PowerPoint) highlighting crucial aspects and including relevant details

  • can articulate critical questions and accurate answers about the contents of such scientific articles

  • can explain various types of motivations used to justify research performed in this field


Schedule information can be found on the website of the programmes. Assignment deadlines are communicated via Brightspace.

Mode of instruction

Discussion meetings

Assessment method

Oral exam (70%) and presentation by students (30%).

The oral exam may be changed to a written exam if a large number of students enroll in the course, or for reasons related to the Corona crisis. Students must give their presentation, and must obtain at least a 5.0 for this presentation, to be allowed to sit the exam. The students also must attend at least 80% of the discussion meetings.

Reading list

Reader (lecture notes) on the time-dependent wave packet method, and scientific articles.


Register for this course via uSis


Prof. dr. G.J. Kroes


Biennial course. This course will not be taught in 2021-22.