INFORMATION THEORETIC SYNTHESIS OF 3 DIMENSIONAL VIBROTATIONAL REACTION PROBABILITIES FROM COLLINEAR RESULTS

A modified version of the Bernstein-Levine collinear to three dimensional (1D→3D) transformation is described in detail and tested. As input data, the procedure requires 1D reaction probabilities and a preassigned value of the average fraction of rotational product energy. We obtain these quantities from accurate quantum and classical trajectory calculations respectively and compare the 1D→3D vibrotational reaction probabilities with those from the trajectory calculations. We consider first the H + F2 → HF + F reaction, which previous work suggests is a favourable case. The procedure is then applied to the F + H2 → HF + H reaction at various fixed energies. It is found that the 1D→3D transformation is useful at low energies but becomes unreliable at higher energies. This may be because bent configurations play a more important role as the energy increases. The significance of almost linear surprisal plots is also discussed. © 1979.