Sum-frequency vibrational spectroscopy of methanol at interfaces due to Fermi resonance.
Phys Chem Chem Phys
; 24(44): 27204-27211, 2022 Nov 18.
Article
em En
| MEDLINE
| ID: mdl-36321550
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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MEDLINE
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En
Ano de publicação:
2022
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Article