THE PLANAR REACTION OH-2-]H2O+H - A QUASI-CLASSICAL TRAJECTORY STUDY(H)

We report a quasiclassical trajectory (QCT) study of the reaction OH+H -2-->H2O+H performed on the same model as that used in a recent exact quantum treatment. The reaction is constrained to occur on a plane, wi th the OH bond frozen. We used Clary's modification to the Schatz-Elge rsma potential energy surface. Initial state selected reaction probabi lities and cross sections were calculated at several energies between 0.31 and 0.65 eV. The effect of rotational excitation of H-2 and OH on reaction probabilities was studied and QCT results were compared with exact quantum results for the same model. We found very good quantita tive agreement between quantum and QCT results. Furthermore, QCT calcu lations confirm the qualitative effects predicted by the quantum treat ment; exciting the rotation of H-2 decreases reactivity while the rota tion of OH has almost no effect. Similarities and differences between the present QCT results with 2D and 3D quantum and classical results b y other authors are discussed. (C) 1996 American Institute of-Physics.