Ab initio Modeling of the Vibrational Sum-Frequency Generation Spectrum of Interfacial Water

The Journal of Physical Chemistry Letters
Chungwen LiangMinhaeng Cho

Abstract

Understanding the structural and dynamical features of interfacial water is of greatest interest in physics, chemistry, biology, and materials science. Vibrational sum-frequency generation (SFG) spectroscopy, which is sensitive to the molecular orientation and dynamics on the surfaces or at the interfaces, allows one to study a wide variety of interfacial systems. The structural and dynamical features of interfacial water at the air/water interface have been extensively investigated by SFG spectroscopy. However, the interpretations of the spectroscopic features have been under intense debate. Here, we report a simulated SFG spectrum of the air/water interface based on ab initio molecular dynamics simulations, which covers the OH stretching, bending, and libration modes of interfacial water. Quantitative agreement between our present simulations and the most recent experimental studies ensures that ab initio simulations predict unbiased structural features and electrical properties of interfacial systems. By utilizing the kinetic energy spectral density (KESD) analysis to decompose the simulated spectra, the spectroscopic features can then be assigned to specific hydrogen-bonding configurations of interfacial water molecules.

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Citations

Mar 23, 2020·The Journal of Chemical Physics·Deepak TomarKailash C Jena
Sep 3, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Deepak Ojha, Thomas D Kühne
Apr 10, 2020·The Journal of Chemical Physics·Tatsuya Ishiyama
Jun 11, 2020·The Journal of Physical Chemistry. a·Marilia T C Martins-Costa, Manuel F Ruiz-López
Aug 9, 2019·The Journal of Physical Chemistry Letters·Tatsuhiko OhtoYuki Nagata

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