Quasiclassical trajectory study of the effect of rotation on reactivity for the reactions D + H2, H + HD and H + D2 on the LSTH and DMBE potential energy surfaces Original Research Article

The influence of rotation on reactivity for the isotopomeric reactions D + H2 (v = 0, j = 0−6), H + HD (v = 0, j = 0−6) and H + D2 (v = 0, j = 0−6) on the LSTH and DMBE potential energy surfaces has been investigated by quasiclassical trajectory calculations. The results are discussed in terms of the differences in the orienting character of the potential energy surfaces and the differences in the moments of inertia of the reacting molecules. The most distinct differences between the two potential energy surfaces are observed for the H + HD and H + D2 reactions at low collision energies. The feasibility of carrying out experimental studies based on these differences in order to discern between the two surfaces is discussed.