Quantum scattering and quasi-classical trajectory calculations for the H2 + OH -> H2O + H reaction on a new potential surface

SERGEI K POGREBNYA; JULIANA PALMA; DAVID C. CLARY; JULIÁN ECHAVE

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ROYAL SOC CHEMISTRY

Año: 2000 vol. 2 p. 693 - 700

1463-9076

Six-dimensional (6D) quantum scattering calculations of reaction probabilities are reported for the OH+H2 reaction. An arrangement channel hyperspherical coordinate method is used. A new potential energy surface due to Ochoa and Clary is employed. The results agree well with those calculated using the rotating bond approximation (RBA) and the quasi-classical trajectory (QCT) method. 6D quantum, RBA and QCT calculations of rate constants for the OH+H2 reaction agree well with experiment. In addition, RBA calculations of di?erential cross sections for the OH+D2 reaction and the HOD2 photodetachment spectrum for H also agree well with experiment. These results suggest that the new potential surface is reliable for this reason.