### Abstract

The quantum dynamics of three and four degrees-of-freedom planar models of the OH+CO→H+CO_{2} 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.

Original language | English |
---|---|

Pages (from-to) | 8807-8817 |

Number of pages | 11 |

Journal | Journal of Chemical Physics |

Volume | 102 |

Issue number | 22 |

Publication status | Published - 1995 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

_{2}reaction.

*Journal of Chemical Physics*,

*102*(22), 8807-8817.

**Quantum dynamics of a planar model for the complex forming OH+CO→H+CO _{2} reaction.** / Goldfield, Evelyn M.; Gray, Stephen K.; Schatz, George C.

Research output: Contribution to journal › Article

_{2}reaction',

*Journal of Chemical Physics*, vol. 102, no. 22, pp. 8807-8817.

_{2}reaction. Journal of Chemical Physics. 1995;102(22):8807-8817.

}

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.

UR - http://www.scopus.com/inward/record.url?scp=36449004157&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=36449004157&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:36449004157

VL - 102

SP - 8807

EP - 8817

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 22

ER -