Chemical Reaction Dynamics

Elementary chemical reactions are studied on an atomic level with molecular
reaction dynamics simulations. If quantum effects are important they are
included by propagating the relevant degrees of freedom using the time
dependent SchrY dinger equation. In particular, the dissociation
of simple molecules like N2 on catalytic metal surfaces has been
studied. This is the ``bottleneck" in many chemical reactions involving
N2 and the simulations have given a detailed insight in the dissociation process otherwise impossible to obtain.
Another type of reactions studied is the laser induced dissociation of
molecules, where the idea is to control the chemical reation by a proper
design of the laser pulse. In particular, the effect of the presence of a
condensed phase on the excitation and reaction is studied by enclosing the
molecules in a small cluster of inert molecules or in the bulk of a an inert
crystal or fluid.