A quasiclassical trajectory study of the reaction O(3P) + HCl (ν = 2, j = 1, 6, 9) → OH(ν′, j′) + Cl on a new potential surface

A quasiclassical trajectory analysis of the reaction of O(3P) with HCl at a collision energy of 3.2 kcal/mol is presented. The potential surface used is based on ab initio calculations at the MRCl level. The MRCl energies with the Davidson correction (MRCI + Q) were scaled in a manner similar to the scaling external correlation (SEC) method of Brown 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 (ν = 2, j = 1, 6, 9). The results are compared to the experiments of Zare and coworkers.