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

Xiaoren Zhang, Lulu Li, Jun Chen, Shu Liu () and Dong H. Zhang ()
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Xiaoren Zhang: Chinese Academy of Sciences
Lulu Li: Chinese Academy of Sciences
Jun Chen: Xiamen University
Shu Liu: Chinese Academy of Sciences
Dong H. Zhang: Chinese Academy of Sciences

Nature Communications, 2020, vol. 11, issue 1, 1-5

Abstract: 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.

Date: 2020
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DOI: 10.1038/s41467-019-14097-y

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