Converged three-dimensional quantum mechanical reaction probabilities and delay times for the F+H2 reaction on a potential energy surface with a realistic exit valley

Chin hui Yu, Donald J. Kouri, Meishan Zhao, Donald G. Truhlar, David W. Schwenke

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Abstract

Fully converged quantum mechanical F+H2→HF+H reaction probabilities are reported for initial rotational quantum numbers j=0, 2, and 4, total angular momentum J=0, and a range of translational energies from 0.7 to 3.4 kcal/mol for potential energy surface No. 5A of Steckler et al. State-to-state delay times are also calculated and are used to test for the occurrence of resonances. We find that the ν′=3 HF product vibrational state has no delay in its threshold compared to ν′=2. Furthermore, no resonance structure is observed in the time delays for orbital angular momentum l=0. Both findings are consistent with experiment. The ν′=3 probability is higher than that for ν′=2 for initial l=0, but the ratio decreases for higher l.

Original languageEnglish (US)
Pages (from-to)491-495
Number of pages5
JournalChemical Physics Letters
Volume157
Issue number6
DOIs
StatePublished - May 26 1989

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