Laser & Optoelectronics Progress, Volume. 62, Issue 15, 1532001(2025)

Ultrafast Dynamics of Hydrogen Transfer in NH3-H2 Molecular Dimers (Invited)

Xueqing Duan, Peipei Ge, and Min Li*
Author Affiliations
  • School of Physics and Wuhan National Laboratory for Optoelectronics, Huazhong University of Science and Technology, Wuhan 430074, Hubei , China
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    Hydrogen transfer processes are ubiquitous in various physical, chemical, and biological reactions, involving chemical bond breaking, reorganization, and changes in molecular configuration. Real-time observation of hydrogen transfer processes is therefore crucial for understanding molecular dynamics and precisely controlling physicochemical reactions. In recent years, hydrogen transfer in molecular dimers has attracted considerable attention. The measurement of hydrogen transfer characteristic times provides key insights into reaction pathways in clusters and reveals intermolecular interactions. Using the atom-centered density matrix propagation method combined with extended Lagrangian molecular dynamics simulations, we investigated the ultrafast dynamics of hydrogen transfer in the dissociation process of (NH3-H2)+. The average hydrogen transfer time was determined to be 224 fs. By tracking the evolution trajectories during hydrogen transfer, we discovered two distinct channels with different transfer times. The results indicate that these channels are closely related to the kinetic energy conversion between different vibrational degrees of freedom during hydrogen transfer and significantly correlate with the initial intermolecular distance. This discovery provides valuable reference for studying hydrogen transfer dynamics in more complex molecular aggregate systems.

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    Xueqing Duan, Peipei Ge, Min Li. Ultrafast Dynamics of Hydrogen Transfer in NH3-H2 Molecular Dimers (Invited)[J]. Laser & Optoelectronics Progress, 2025, 62(15): 1532001

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    Paper Information

    Category: Ultrafast Optics

    Received: Mar. 6, 2025

    Accepted: Apr. 7, 2025

    Published Online: Aug. 4, 2025

    The Author Email: Min Li (mli@hust.edu.cn)

    DOI:10.3788/LOP250775

    CSTR:32186.14.LOP250775

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