TY - JOUR
T1 - Quantum dynamics of a planar model for the complex forming OH+CO→H+CO2 reaction
AU - Goldfield, Evelyn M.
AU - Gray, Stephen K.
AU - Schatz, George C
PY - 1995
Y1 - 1995
N2 - 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.
AB - 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.
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U2 - 10.1063/1.468934
DO - 10.1063/1.468934
M3 - Article
AN - SCOPUS:36449004157
SN - 0021-9606
VL - 102
SP - 8807
EP - 8817
JO - The Journal of Chemical Physics
JF - The Journal of Chemical Physics
IS - 22
ER -