A QUASI-CLASSICAL TRAJECTORY STUDY OF THE REACTION O(P-3)-]OH(V',J')+CL ON A NEW POTENTIAL SURFACE(HCL(V=2,J=1,6,9))

A quasiclassical trajectory analysis of the reaction of O(P-3) with HC l at a collision energy of 3.2 kcal/mol is presented. The potential su rface used is based on ab initio calculations at the MRCI level. The M RCI energies with the Davidson correction (MRCI + Q) were scaled in a manner similar to the scaling external correlation (SEC) method of Bro wn and Truhlar and fitted to a simple analytic function. This surface has a reaction barrier of approximately 10.06 kcal/mol. The classical dynamics of the reaction are studied by initiating 20000 trajectories in each of the three initial states HCl (v = 2, j = 1, 6, 9). The resu lts are compared to the experiments of Zare and coworkers.