Potential energy surface for the reactions BeH2+HBeH+H2

Abstract

An abinitio surface for these reactions has been obtained at the MP2/6-311G(d,p) level of theory. The surface is given by an interpolation of second order Taylor expansions at 438 molecular configurations. The accuracy of the interpolation and of this level of abinitio theory are examined. The surface has the full molecular symmetry and classical trajectories show that exchange reactions compete with both forward and reverse abstraction reactions.