Feshbach resonances in the F + H2O → HF + OH reaction

Authors:

Open Access

13 January 2020

journal article
research article
Published by Springer Nature in Nature Communications

Vol. 11 (1) , 1-5
DOI:10.1038/s41467-019-14097-y
PMID:31932595
PMCID:PMC6957676

Abstract

Transiently trapped quantum states along the reaction coordinate in the transition-state region of a chemical reaction are normally called Feshbach resonances or dynamical resonances. Feshbach resonances trapped in the HF–OH interaction well have been discovered in an earlier photodetchment study of FH₂O⁻; however, it is not clear whether these resonances are accessible by the F + H₂O reaction. Here we report an accurate state-to-state quantum dynamics study of the F + H₂O → HF + OH reaction on an accurate newly constructed potential energy surface. Pronounced oscillatory structures are observed in the total reaction probabilities, in particular at collision energies below 0.2 eV. Detailed analysis reveals that these oscillating structures originate from the Feshbach resonance states trapped in the hydrogen bond well on the HF(v′ = 2)-OH vibrationally adiabatic potentials, producing mainly HF(v′ = 1) product. Therefore, the resonances observed in the photodetchment study of FH₂O⁻ are accessible to the reaction.

Keywords

Funding Information

National Natural Science Foundation of China (21773235, 21590804, 21688102)
Dalian Institute of Chemical Physics, Chinese Academy of Sciences (DICP ZZBS201611)

This publication has 38 references indexed in Scilit:

Dynamical Resonances Accessible Only by Reagent Vibrational Excitation in the F + HD→HF + D Reaction
Science, 2013
Ab Initio Potential Energy Surfaces for Both the Ground ( ${\tilde{X}}^{1} A^{'}$ ) and Excited ( ${\tilde{A}}^{1} A^{''}$ ) Electronic States of HSiBr and the Absorption and Emission Spectra of HSiBr/DSiBr
Advances in Physical Chemistry, 2011
Probing the resonance potential in the F atom reaction with hydrogen deuteride with spectroscopic accuracy
Proceedings of the National Academy of Sciences, 2008
Observation of Feshbach Resonances in the F + H ₂ → HF + H Reaction
Science, 2006
SCATTERING RESONANCES IN THE SIMPLEST CHEMICAL REACTION
Annual Review of Physical Chemistry, 2002
Resonance-Mediated Chemical Reaction: $F + H D \to H F + D$
Physical Review Letters, 2000
Detecting Resonances
Science, 2000
Experimental Investigation of Resonances in Reactive Scattering: The F + $H_{2}$ Reaction
Physical Review Letters, 1984
Large quantum effects in the collinear F + H2 → FH + H reaction
The Journal of Chemical Physics, 1973
Quantum mechanical computational studies of chemical reactions : III. Collinear A + BC reaction with some model potential energy surfaces
Molecular Physics, 1973