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Updated: Aug 23, 2025

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 methanol at interfaces due to 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, P. R. China. zrh@iccas.ac.cn.
Abstract:
Sum-frequency nonlinear spectroscopy is a powerful tool in investigating physical and chemical properties at gas/liquid, gas/solid, liquid/liquid and liquid/solid interfaces. Fermi resonance is a well-documented anharmonic phenomenon related to molecular vibrational coupling and the energy transfer phenomenon that exists within and between molecules. Such a phenomenon is widely used in the fields of materials, biology and chemistry. Combining density functional theory and molecular dynamics simulation, we present a method of studying sum-frequency vibrational spectroscopy for the CH3 group of methanol at interfaces due to Fermi resonance. The calculated spectroscopic data agree with the experiment and provide a novel and untraditional point of view with respect to traditional approaches.
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