Prediction of a Feshbach Resonance in the Below-the-Barrier Reactive Scattering of Vibrationally Excited HD with H

ORAL

Abstract

Triatomic collision processes have played an important role in quantum dynamics, as they can give valuable insight into the chemical reaction mechanism. In this work, quantum reactive scattering calculations on the vibrational quenching of HD due to collisions with H were carried out employing an accurate potential energy surface. The state-to-state cross sections for the chemical reaction HD (v = 1, j = 0) + H → D + H2 (v′ = 0, j′) at collision energies between 1 and 10,000 cm-1 are presented, and a Feshbach resonance in the low-energy regime, below the reaction barrier, is observed for the first time. The resonance is attributed to coupling with the vibrationally adiabatic potential correlating to the v = 1, j = 1 level of the HD molecule, and it is dominated by the contribution from a single partial wave. The properties of the resonance, such as its dynamic behavior, phase behavior, and lifetime, are discussed.

*NASA grant NNX16AF09G, NSF Grant No. PHY-1806334, the China Scholarship Council, the U.S. Department of Energy under project No. 20170221ER and the National Nuclear Security administration of the U.S. Department of Energy (Contract No.89233218CNA000001).

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Presenters

  • Benhui Yang

    • University of Georgia

Authors

  • Boyi Zhou

    • University of Georgia

  • Benhui Yang

    • University of Georgia

  • Balakrishnan Naduvalath

    • Department of Chemistry and Biochemistry, University of Nevada
    • Chemistry and Biochemistry, University of Nevada - Las Vegas
    • University of Nevada - Las Vegas

  • Brian Kendrick

    • Theoretical Division (T-1, MS B221), LANL, NM
    • Theoretical Division (T-1, MS B221), Los Alamos National Laboratory
    • Los Alamos National Laboratory
    • Theoretical Division (T-1, MS B221), Los Alamos National Laboratory, Los Alamos, NM 87545, USA
    • Los Alamos Natl Lab
    • Theoretical Division (T1, MS B221), LANL, NM

  • Phillip C Stancil

    • U. Georgia
    • University of Georgia