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Unveiling Quantum Interference in the D+ + H2 Nonadiabatic Reaction Dynamics at Low Collision Energies
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    A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters

    Unveiling Quantum Interference in the D+ + H2 Nonadiabatic Reaction Dynamics at Low Collision Energies
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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2024, 128, 2, 420–430
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    https://doi.org/10.1021/acs.jpca.3c07097
    Published January 4, 2024
    Copyright © 2024 American Chemical Society

    Abstract

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    Fully converged nonadiabatic dynamics calculations of the D+ + H2 → H+ + HD reaction are performed at low temperatures using the time-dependent wave packet approach based on a set of precise 3 × 3 diabatic potential energy surfaces (PESs) ( Phys. Chem. Chem. Phys., 2021, 23, 7735−7747, DOI: 10.1039/D0CP04100A). The D+ + H2 reaction is mediated by a dense manifold of resonances associated with the deep potential well on the ground-state PES. The calculated results show that the nonadiabatic coupling can affect the resonance positions, deviating from the expectation based solely on adiabatic considerations. Furthermore, significant forward–backward asymmetry in total differential cross sections (DCSs) is revealed, which is markedly influenced by nonadiabatic effects. The nonadiabatic effects not only affect the contribution of partial waves in the reaction but also make the interference patterns in the DCSs change significantly.

    Copyright © 2024 American Chemical Society

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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2024, 128, 2, 420–430
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpca.3c07097
    Published January 4, 2024
    Copyright © 2024 American Chemical Society

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