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Updated: May 23, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
Published on: May 27, 2018
Vibrational energy transfer of water at interfaces mediated by Fermi resonance
1Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Zhongguancun, Beijing 100190, People's Republic of China.
Abstract:
Combining neural network-based molecular dynamics simulations with the mixed quantum/classical approach, we elucidate the vibrational energy transfer pathways of interfacial OH groups (3115-3285 cm-1). This study reveals that intermolecular transfer exhibits the slowest kinetics due to the attenuated dipole-dipole coupling at interfaces, while reorientation, intramolecular, and Fermi-resonant pathways proceed faster. Notably, Fermi resonance largely influences the observed energy transfer dynamics. The overall time is in agreement with experimental measurements. These findings establish Fermi resonance as a critical factor in the vibrational energy transfer near 3200 cm-1 at the gas/water interface.
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