CLASSICAL MECHANICAL INVESTIGATION OF COLLINEAR H--2+H- DYNAMICS(H)

We report the results of a quasiclassical trajectory investigation of the reaction probability (P-R) as a function of relative translational energy for the title reaction, with H-2 in its ground vibrational sta te (v = 0) in collinear geometry on the Starck-Meyer ab initio potenti al energy surface and compare them with quantum mechanical results. Re sults for H-, D-2 collisions under identical conditions are compared w ith experimental results. The nature of the dynamics is investigated b y examining the dependence of final vibrational action on the initial vibrational phase (phi(i)) and by examining Poincare surface of sectio n plots for individual trajectories in hyperbolic coordinates. It is f ound that the dynamics is regular when PR is either zero or unity. But when 0 < P-R < 1, some of the trajecteries are regular and some are c haotic in behavior. (C) 1998 Elsevier Science B.V. All rights reserved .