Quantum Dynamics of Chemical Reactions
Up to date schedule information
Description
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.
Type of teaching
Discussion meetings
Language
English
Prerequisite
Theoretical chemistry 1
Literature
Handouts & reader, and scientific articles.
Examination
By appointment
Additional info
Biennual course. This course will be given in the course year 2016-2017.