The quantum dynamics of three and four degrees-of-freedom planar models of the OH+CO→H+CO2 reaction are discussed. These computationally intensive calculations, which are carried out on a scalable parallel computer, illustrate the role of HOCO reaction intermediates or scattering resonances. The results are contrasted with previous two and three degrees-of-freedom quantum results, as well as with two, three, four, and six degrees-of-freedom quasiclassical trajectory calculations. While our quantum calculations are restricted to total angular momentum J=0, it is possible to estimate the thermal rate constant using a J-shifting approximation, and to make comparison with experiment and previous full-dimensional classical trajectory results.
|Number of pages||11|
|Journal||Journal of Chemical Physics|
|Publication status||Published - 1995|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics