NOTE: This course will NOT be given in the course year 2019-2020!
Core course in MSc Chemistry – Energy & Sustainability, elective course in MSc Chemistry, MSc Life Science and Technology
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.
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
Type of teaching
Theoretical chemistry 1
Reader on the time-dependent wave packet method, and scientific articles.
Oral exam (70%) and presentation by students (30%).