### Abstract

Exact quantum and quasiclassical reaction probabilities for the collinear O(^{3}P)+H_{2} reaction are presented for five potential energy surfaces. These surfaces include the diatomics-in-molecules surface of Whitlock, Muckerman, and Fisher, the LEPS surface of Johnson and Winter, the ab initio fitted surface of Schinke and Lester, the ab initio fitted surface of Schatz, Wagner, Walch, and Bowman, and a modification of this last surface newly reported here. On each surface, the quantum and quasiclassical probabilities are compared and interpreted. A vibrationally adiabatic analysis based on recent work by Pollak proves useful in interpreting the dynamic thresholds and quantum oscillations in the reaction probability and other features. A systematic variation in both the quantum and quasiclassical reaction probabilities with the saddle point location of the surface is observed.

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

Pages (from-to) | 3563-3582 |

Number of pages | 20 |

Journal | Journal of Chemical Physics |

Volume | 76 |

Issue number | 7 |

Publication status | Published - 1982 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

^{3}P)+H

_{2}→OH+H. II. Collinear exact quantum and quasiclassical reaction probabilities.

*Journal of Chemical Physics*,

*76*(7), 3563-3582.

**A comparative study of the reaction dynamics of several potential energy surfaces for O( ^{3}P)+H_{2}→OH+H. II. Collinear exact quantum and quasiclassical reaction probabilities.** / Lee, Ki Tung; Bowman, Joel M.; Wagner, Albert F.; Schatz, George C.

Research output: Contribution to journal › Article

^{3}P)+H

_{2}→OH+H. II. Collinear exact quantum and quasiclassical reaction probabilities',

*Journal of Chemical Physics*, vol. 76, no. 7, pp. 3563-3582.

^{3}P)+H

_{2}→OH+H. II. Collinear exact quantum and quasiclassical reaction probabilities. Journal of Chemical Physics. 1982;76(7):3563-3582.

}

TY - JOUR

T1 - A comparative study of the reaction dynamics of several potential energy surfaces for O(3P)+H2→OH+H. II. Collinear exact quantum and quasiclassical reaction probabilities

AU - Lee, Ki Tung

AU - Bowman, Joel M.

AU - Wagner, Albert F.

AU - Schatz, George C

PY - 1982

Y1 - 1982

N2 - Exact quantum and quasiclassical reaction probabilities for the collinear O(3P)+H2 reaction are presented for five potential energy surfaces. These surfaces include the diatomics-in-molecules surface of Whitlock, Muckerman, and Fisher, the LEPS surface of Johnson and Winter, the ab initio fitted surface of Schinke and Lester, the ab initio fitted surface of Schatz, Wagner, Walch, and Bowman, and a modification of this last surface newly reported here. On each surface, the quantum and quasiclassical probabilities are compared and interpreted. A vibrationally adiabatic analysis based on recent work by Pollak proves useful in interpreting the dynamic thresholds and quantum oscillations in the reaction probability and other features. A systematic variation in both the quantum and quasiclassical reaction probabilities with the saddle point location of the surface is observed.

AB - Exact quantum and quasiclassical reaction probabilities for the collinear O(3P)+H2 reaction are presented for five potential energy surfaces. These surfaces include the diatomics-in-molecules surface of Whitlock, Muckerman, and Fisher, the LEPS surface of Johnson and Winter, the ab initio fitted surface of Schinke and Lester, the ab initio fitted surface of Schatz, Wagner, Walch, and Bowman, and a modification of this last surface newly reported here. On each surface, the quantum and quasiclassical probabilities are compared and interpreted. A vibrationally adiabatic analysis based on recent work by Pollak proves useful in interpreting the dynamic thresholds and quantum oscillations in the reaction probability and other features. A systematic variation in both the quantum and quasiclassical reaction probabilities with the saddle point location of the surface is observed.

UR - http://www.scopus.com/inward/record.url?scp=0001488626&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001488626&partnerID=8YFLogxK

M3 - Article

VL - 76

SP - 3563

EP - 3582

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 7

ER -