Quantum scattering and quasi-classical trajectory calculations for the H2+OH ⇌ H2O+H reaction on a new potential surface
- 7 February 2000
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Physical Chemistry Chemical Physics
- Vol. 2 (4) , 693-700
- https://doi.org/10.1039/a908080e
Abstract
Six-dimensional (6D) quantum scattering calculations of reaction probabilities are reported for the OH+H2⇌H2O+H 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 differential cross sections for the OH+D2→HOD+D reaction and the photodetachment spectrum for H3O− also agree well with experiment. These results suggest that the new potential surface is reliable for this reason.Keywords
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