### Abstract

A time-dependent wave packet method has been employed to compute initial state-specific total reaction probabilities for the benchmark reaction H _{2} + OH → H_{2}O + H on the modified Schatz-Elgersman potential energy surface which is derived from ab initio data. In our quantum treatment, the OH bond length is fixed but the remaining five degrees of freedom are treated exactly in the wave packet calculation. Initial state-specific total reaction probabilities for the title reaction are presented for total angular momentum J=0 and the effects of reagents rotation and H_{2} vibration on reaction are examined.

Original language | English (US) |
---|---|

Pages (from-to) | 5615-5618 |

Number of pages | 4 |

Journal | The Journal of chemical physics |

Volume | 99 |

Issue number | 7 |

State | Published - 1993 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

**Accurate quantum calculation for the benchmark reaction H2 + OH → H2O + H in five-dimensional space : Reaction probabilities for J=0.** / Zhang, Dong H.; Zhang, John.

Research output: Contribution to journal › Article

*The Journal of chemical physics*, vol. 99, no. 7, pp. 5615-5618.

}

TY - JOUR

T1 - Accurate quantum calculation for the benchmark reaction H2 + OH → H2O + H in five-dimensional space

T2 - Reaction probabilities for J=0

AU - Zhang, Dong H.

AU - Zhang, John

PY - 1993

Y1 - 1993

N2 - A time-dependent wave packet method has been employed to compute initial state-specific total reaction probabilities for the benchmark reaction H 2 + OH → H2O + H on the modified Schatz-Elgersman potential energy surface which is derived from ab initio data. In our quantum treatment, the OH bond length is fixed but the remaining five degrees of freedom are treated exactly in the wave packet calculation. Initial state-specific total reaction probabilities for the title reaction are presented for total angular momentum J=0 and the effects of reagents rotation and H2 vibration on reaction are examined.

AB - A time-dependent wave packet method has been employed to compute initial state-specific total reaction probabilities for the benchmark reaction H 2 + OH → H2O + H on the modified Schatz-Elgersman potential energy surface which is derived from ab initio data. In our quantum treatment, the OH bond length is fixed but the remaining five degrees of freedom are treated exactly in the wave packet calculation. Initial state-specific total reaction probabilities for the title reaction are presented for total angular momentum J=0 and the effects of reagents rotation and H2 vibration on reaction are examined.

UR - http://www.scopus.com/inward/record.url?scp=0001093348&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001093348&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0001093348

VL - 99

SP - 5615

EP - 5618

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 7

ER -