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
  • show less
    Figures & Tables(5)
    Potential energy surface and initial state distribution. (a) NH₃-H₂ and (NH₃-H₂)⁺ as functions of R1 and R2 (red dot on the potential energy surface indicates the equilibrium structure of the ground state of NH₃-H₂, orange curve marks the path of hydrogen transfer, and bottom right corner image shows the ground state equilibrium structure of neutral molecule); (b) R1; (c) R2
    Temporal evolution of the distance between centroid of atom H1 and NH4+ during transfer of (NH3-H2)+ hydrogen. (a) All hydrogen transfer trajectories (red curve in the illustration represents the typical FHT trajectory, and the green curve represents the typical DHT trajectory); (b) FHT; (c) DHT; instantaneous configurations of molecular dimers in (d) FHT and (e) DHT channels at different time points correspond to the red and green curves in the inset of Fig. 2(a), respectively; (f) trajectories of the FHT channel and (g) DHT channel on R1-R2 plane
    Comparison results. (a) Potential energy curve as a function of R1 when R2=0.8 Å; (b) potential energy curve as a function of R2 when R1=1 Å; temporal evolution of R2 for representative trajectories of (c) FHT and (d) DHT channels (red numbers indicating the time when the fragments reach 2 Å during separation); kinetic energy of system along the R2 direction as a function of time for (e) FHT and (f) DHT channels
    Kinetic energies of atom H1, atom H2, and NH3+ change with time. (a) FHT channel; (b) DHT channel
    Distributions of the initial distance R1 for two channels. (a) FHT channel; (b) DHT channel
    Tools

    Get Citation

    Copy Citation Text

    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

    Download Citation

    EndNote(RIS)BibTexPlain Text
    Save article for my favorites
    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

    Topics