Interfacing Electronic Structure Theory with Dynamics

This paper illustrates the utility of combining high-quality electronic structure calculations, methods for determining reaction paths, and direct dynamics methods for studying ab initio trajectories on the fly to develop an understanding of complex chemical reactions. The combined methods are applied to the pseudorotation in SiH 5 -, competing dissociation paths for N 2 O 2, the dissociation of FN 3 into NF + N 2, and the potential energy surfaces for AlH 2 . These DRP results may be thought of as samples of what dynamical processes can be encountered on each potential energy surface.