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Updated: Aug 11, 2026

Interfacial Molecular-level Structures of Polymers and Biomacromolecules Revealed via Sum Frequency Generation Vibrational Spectroscopy
Published on: August 13, 2019
Improved computation of sum frequency generation spectrum of the surface of water
1Department of Computational Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Japan. amorita@ims.ac.jp
Abstract:
The infrared-visible sum frequency generation (SFG) spectrum of the surface of water was calculated with significantly improved accuracy via the time-dependent formalism we have recently proposed. The revisions include molecular modeling of the OH stretching region, sampling statistics, and a treatment of boundary conditions. The calculated spectra show good agreement with recent experiments, allowing a detailed comparison and analysis.
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