### Abstract

Scattering calculations on the OH+CO→CO_{2}+H reaction are reported using both quantum and quasiclassical methods. The rotating bond approximation is used in the quantum calculations. This method explicitly treats the OH vibration and CO rotation in the reactants and the bending vibration and a local CO stretch in the CO_{2} product. Analogous quasiclassical trajectory computations are also reported. A potential energy surface obtained as a fit to ab initio data is used. The quantum reaction probabilities are dominated by sharp resonances corresponding to vibrationally excited states of the HOCO complex formed in the reaction. The quantum and quasiclassical lifetimes of these resonances compare quite well with measurements made by Wittig et al. Calculations of differential cross sections, rate coefficients, and CO_{2} vibrational product distributions are also compared with experimental data. The comparisons of quantum and quasiclassical calculations for models that treat explicitly different numbers of degrees of freedom provide detailed insight into the dynamics of the OH+CO reaction.

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

Pages (from-to) | 4578-4589 |

Number of pages | 12 |

Journal | Journal of Chemical Physics |

Volume | 99 |

Issue number | 6 |

Publication status | Published - 1993 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

_{2}+H reaction.

*Journal of Chemical Physics*,

*99*(6), 4578-4589.

**Quantum and quasiclassical calculations on the OH+CO→CO _{2}+H reaction.** / Clary, David C.; Schatz, George C.

Research output: Contribution to journal › Article

_{2}+H reaction',

*Journal of Chemical Physics*, vol. 99, no. 6, pp. 4578-4589.

_{2}+H reaction. Journal of Chemical Physics. 1993;99(6):4578-4589.

}

TY - JOUR

T1 - Quantum and quasiclassical calculations on the OH+CO→CO2+H reaction

AU - Clary, David C.

AU - Schatz, George C

PY - 1993

Y1 - 1993

N2 - Scattering calculations on the OH+CO→CO2+H reaction are reported using both quantum and quasiclassical methods. The rotating bond approximation is used in the quantum calculations. This method explicitly treats the OH vibration and CO rotation in the reactants and the bending vibration and a local CO stretch in the CO2 product. Analogous quasiclassical trajectory computations are also reported. A potential energy surface obtained as a fit to ab initio data is used. The quantum reaction probabilities are dominated by sharp resonances corresponding to vibrationally excited states of the HOCO complex formed in the reaction. The quantum and quasiclassical lifetimes of these resonances compare quite well with measurements made by Wittig et al. Calculations of differential cross sections, rate coefficients, and CO2 vibrational product distributions are also compared with experimental data. The comparisons of quantum and quasiclassical calculations for models that treat explicitly different numbers of degrees of freedom provide detailed insight into the dynamics of the OH+CO reaction.

AB - Scattering calculations on the OH+CO→CO2+H reaction are reported using both quantum and quasiclassical methods. The rotating bond approximation is used in the quantum calculations. This method explicitly treats the OH vibration and CO rotation in the reactants and the bending vibration and a local CO stretch in the CO2 product. Analogous quasiclassical trajectory computations are also reported. A potential energy surface obtained as a fit to ab initio data is used. The quantum reaction probabilities are dominated by sharp resonances corresponding to vibrationally excited states of the HOCO complex formed in the reaction. The quantum and quasiclassical lifetimes of these resonances compare quite well with measurements made by Wittig et al. Calculations of differential cross sections, rate coefficients, and CO2 vibrational product distributions are also compared with experimental data. The comparisons of quantum and quasiclassical calculations for models that treat explicitly different numbers of degrees of freedom provide detailed insight into the dynamics of the OH+CO reaction.

UR - http://www.scopus.com/inward/record.url?scp=36449003757&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=36449003757&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:36449003757

VL - 99

SP - 4578

EP - 4589

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 6

ER -