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Updated: Jan 9, 2026

Author Spotlight: Unveiling the Potential of VSFG Microscopy in Studying Mesoscopically Heterogeneous Self-Assembled Structures
Published on: December 1, 2023
Sum-frequency vibrational spectroscopy of interfacial water under 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.
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We present the investigation of sum-frequency vibrational spectroscopy (SFVS) for interfacial OH stretching modes, employing a mixed quantum/classical approach coupled with artificial neural network-based molecular dynamics simulations. This study provides an explicit account of electric dipole effects under Fermi resonance, which couples the bending overtone with the fundamental stretching mode. Our results reveal that Fermi resonance modulates the spectral features of stretching-mode SSP SFVS. The findings provide new molecular-level insights into the vibrational coupling mechanisms at water interfaces and represent an important advancement in interpreting surface-specific vibrational spectra.
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