title: Mode specificity in the HF + OH → F + H2O reaction.
abstract: 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.
authors.affiliation: Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA.
authors.forename: Hongwei
authors.initials: H
authors.lastname: Song
authors.affiliation: Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA.
authors.forename: Jun
authors.initials: J
authors.lastname: Li
authors.affiliation: Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA.
authors.forename: Hua
authors.initials: H
authors.lastname: Guo