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

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Title
Ab initio Modeling of the Vibrational Sum-Frequency Generation Spectrum of Interfacial Water
Author(s)
Liang, Chungwen; Jonggu Jeon; Minhaeng Cho
Publication Date
2019-03
Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.10, no.5, pp.1153 - 1158
Publisher
AMER CHEMICAL SOC
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. © 2019 American Chemical Society
URI
https://pr.ibs.re.kr/handle/8788114/5675
ISSN
1948-7185
Appears in Collections:
Center for Molecular Spectroscopy and Dynamics(분자 분광학 및 동력학 연구단) > Journal Papers (저널논문)
Files in This Item:
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