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Title: Mode specificity in the HF + OH → F + H{sub 2}O 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:
; ;  [1]
  1. Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States)
Publication Date:
OSTI Identifier:
22310757
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 16; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; EXCITATION; FORECASTING; HYDROFLUORIC ACID; HYDROXYL RADICALS; POTENTIAL ENERGY; SPECIFICITY; WATER

Citation Formats

Song, Hongwei, Li, Jun, and Guo, Hua, E-mail: hguo@unm.edu. Mode specificity in the HF + OH → F + H{sub 2}O reaction. United States: N. p., 2014. Web. doi:10.1063/1.4900445.
Song, Hongwei, Li, Jun, & Guo, Hua, E-mail: hguo@unm.edu. Mode specificity in the HF + OH → F + H{sub 2}O reaction. United States. doi:10.1063/1.4900445.
Song, Hongwei, Li, Jun, and Guo, Hua, E-mail: hguo@unm.edu. Tue . "Mode specificity in the HF + OH → F + H{sub 2}O reaction". United States. doi:10.1063/1.4900445.
@article{osti_22310757,
title = {Mode specificity in the HF + OH → F + H{sub 2}O reaction},
author = {Song, Hongwei and Li, Jun and Guo, Hua, E-mail: hguo@unm.edu},
abstractNote = {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.},
doi = {10.1063/1.4900445},
journal = {Journal of Chemical Physics},
number = 16,
volume = 141,
place = {United States},
year = {Tue Oct 28 00:00:00 EDT 2014},
month = {Tue Oct 28 00:00:00 EDT 2014}
}