### Abstract

The results of an accurate quantum mechanical treatment of the planar H+H_{2} exchange reaction on a realistic potential energy surface are presented. Full vibration-rotation convergence was achieved in the calculations, and this, together with a large number of auxiliary convergence and invariance tests, indicates that the cross sections are accurate to 5% or better. The reactive differential cross sections are always backward peaked over the range of total energies from 0.3 to 0.65 eV. Nonreactive j=0 to j′=2 cross sections are backward peaked at low energy (0.4 eV) shifting to sidewards peaking for E>0.5 eV. Quantum symmetry interference oscillations are very significant in the j=0 to j′=2 para-to-para cross sections for E≥0.6 eV. Reactive integral cross sections show two distinct kinds of energy dependence. At low energy (

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

Pages (from-to) | 4624-4641 |

Number of pages | 18 |

Journal | Journal of Chemical Physics |

Volume | 65 |

Issue number | 11 |

Publication status | Published - 1976 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

_{2}.

*Journal of Chemical Physics*,

*65*(11), 4624-4641.

**Quantum mechanical reactive scattering for planar atom plus diatom systems. II. Accurate cross sections for H+H _{2}.** / Schatz, George C; Kuppermann, Aron.

Research output: Contribution to journal › Article

_{2}',

*Journal of Chemical Physics*, vol. 65, no. 11, pp. 4624-4641.

_{2}. Journal of Chemical Physics. 1976;65(11):4624-4641.

}

TY - JOUR

T1 - Quantum mechanical reactive scattering for planar atom plus diatom systems. II. Accurate cross sections for H+H2

AU - Schatz, George C

AU - Kuppermann, Aron

PY - 1976

Y1 - 1976

N2 - The results of an accurate quantum mechanical treatment of the planar H+H2 exchange reaction on a realistic potential energy surface are presented. Full vibration-rotation convergence was achieved in the calculations, and this, together with a large number of auxiliary convergence and invariance tests, indicates that the cross sections are accurate to 5% or better. The reactive differential cross sections are always backward peaked over the range of total energies from 0.3 to 0.65 eV. Nonreactive j=0 to j′=2 cross sections are backward peaked at low energy (0.4 eV) shifting to sidewards peaking for E>0.5 eV. Quantum symmetry interference oscillations are very significant in the j=0 to j′=2 para-to-para cross sections for E≥0.6 eV. Reactive integral cross sections show two distinct kinds of energy dependence. At low energy (

AB - The results of an accurate quantum mechanical treatment of the planar H+H2 exchange reaction on a realistic potential energy surface are presented. Full vibration-rotation convergence was achieved in the calculations, and this, together with a large number of auxiliary convergence and invariance tests, indicates that the cross sections are accurate to 5% or better. The reactive differential cross sections are always backward peaked over the range of total energies from 0.3 to 0.65 eV. Nonreactive j=0 to j′=2 cross sections are backward peaked at low energy (0.4 eV) shifting to sidewards peaking for E>0.5 eV. Quantum symmetry interference oscillations are very significant in the j=0 to j′=2 para-to-para cross sections for E≥0.6 eV. Reactive integral cross sections show two distinct kinds of energy dependence. At low energy (

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M3 - Article

VL - 65

SP - 4624

EP - 4641

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 11

ER -