## Abstract

Quantal 3‐D reactive scattering calculations for the F + H_{2} → HF (v_{f}) + H reaction, with nonzero as well as zero total angular momentum, J = 0, 1, and 2, and a realistic potential surface, are reported. The generalized Newton variational principle with an ℒ^{2} expansion of the reactive complex amplitude density is used for the calculations. The results provide an opportunity to study whether the trends in reaction probabilities observed in earlier, converged F + H_{2} quantal 3‐D reactive scattering results for zero total angular momentum also hold for J > 0. Reaction probabilities and delay times are reported for J = 0 and 1 for a fine grid of energies over the experimental energy range, and converged reaction probabilities are also reported for J = 2. Reaction probabilities greater than 0.001 are stable to 1%.

Original language | English (US) |
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Pages (from-to) | 45-58 |

Number of pages | 14 |

Journal | International Journal of Quantum Chemistry |

Volume | 36 |

Issue number | 23 S |

DOIs | |

State | Published - Jan 1 1989 |

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Dive into the research topics of 'Generalized newton variational principle–ℒ^{2}amplitude density treatment of the 3‐dimensional quantal reaction F + H

_{2}→ HF(v

_{f}) + H: Comparison of reaction probabilities and state‐to‐state collisional delay times for zero and nonzero total angular momentum'. Together they form a unique fingerprint.