INTERFACING ELECTRONIC-STRUCTURE THEORY WITH DYNAMICS

This paper illustrates the utility of combining high-quality electroni c structure calculations, methods for determining reaction paths, and direct dynamics methods for studying nb initio trajectories on the fly to develop an understanding of complex chemical reactions. The combin ed methods are applied to the pseudorotation in SiH5-, competing disso ciation paths for N2O2, the dissociation of FN3 into NF + N-2 and the potential energy surfaces for AlH2. These DRP results may be thought o f as samples of what dynamical processes can be encountered on each po tential energy surface.