DYNAMICS OF DISSOCIATIVE CHEMISORPTION CL2 SI(111)-2X1/

We present a new theoretical methodology for investigating the process of dissociative chemisorption which consists of performing fully ab i nitio dynamical simulations of the dissociation process. The advantage s of the new methodology are: the inclusion of the degrees of freedom of both the incident molecule and the atoms in the surface; an extreme ly accurate representation of the interatomic potentials over the rele vant regions of configuration space and the absence of any assumptions about the nature of the dissociation process. The limitations of the technique are: the restriction of ground-state electronic configuratio ns; the use of classical dynamics to evolve the ionic trajectories and inadequate statistics. It is shown that this final limitation is alre ady being overcome by the continuing increase in the power of modern c omputers.