Laser & Optoelectronics Progress, Volume. 62, Issue 15, 1532001(2025)
Ultrafast Dynamics of Hydrogen Transfer in NH3-H2 Molecular Dimers (Invited)
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.
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
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)
CSTR:32186.14.LOP250775