Mode specificity in the HF + OH → F + H{sub 2}O reaction
Journal Article
·
· Journal of Chemical Physics
- Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States)
Full-dimensional quantum dynamics and quasi-classical trajectory calculations are reported for the title reaction on a recently constructed ab initio based global potential energy surface. Strong mode specificity was found, consistent with the prediction of the sudden vector projection model. Specifically, the HF vibration strongly promotes the reaction while the OH vibration has little effect. Rotational excitations of both reactants slightly enhance the reaction.
- OSTI ID:
- 22310757
- Journal Information:
- Journal of Chemical Physics, Vol. 141, Issue 16; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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