### Abstract

The time-dependent (TD) wave packet approach which we have been pursuing recently is extended to the calculation of state-to-state S matrix elements for reactive scattering in three dimensions for the H + O_{2} reaction. Three specific methods for extracting state-to-state S matrix elements and reaction probabilities from the time-dependent wave packet propagation are specifically discussed in this paper. These methods are based, respectively, on the time correlation function expression for S matrix elements, scattering amplitude expression for S matrix elements, and flux formula for reaction probabilities. The implementation of these methods to TD reactive scattering is discussed and application to the resonant H + O_{2} reaction is carried out to obtain state-to-state reaction probabilities for thousands of scattering energies.

Original language | English (US) |
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Pages (from-to) | 6898-6903 |

Number of pages | 6 |

Journal | Journal of physical chemistry |

Volume | 100 |

Issue number | 17 |

State | Published - Apr 25 1996 |

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### ASJC Scopus subject areas

- Engineering(all)
- Physical and Theoretical Chemistry