The planar reaction OH+H2 =>H2O+H

JULIANA PALMA; JULIÁN ECHAVE

JOURNAL OF CHEMICAL PHYSICS

AMER INST PHYSICS

Año: 1996 vol. 104 p. 2841 - 2846

0021-9606

We report a quasiclassical trajectory ͑QCT͒ study of the reaction OH+H2=>H +H2O performed on the same model as that used in a recent exact quantum treatment. The reaction is constrained to occur on a plane, with the OH bond frozen. We used Clary?s modification to the Schatz?Elgersma potential energy surface. Initial state selected reaction probabilities and cross sections were calculated at several energies between 0.31 and 0.65 eV. The effect of rotational excitation of H2 and OH on reaction probabilities was studied and QCT results were compared with exact quantum results for the same model. We found very good quantitative agreement between quantum and QCT results. Furthermore, QCT calculations confirm the qualitative effects predicted by the quantum treatment; exciting the rotation of H2 decreases reactivity while the rotation of OH has almost no effect. Similarities and differences between the present QCT results with 2D and 3D quantum and classical results by other authors are discussed.