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Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid-Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations.

Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid-Vapor Interface from... The vibrational sum frequency generation (VSFG) spectrum of the water liquid-vapor (LV) interface is calculated using density functional theory-based molecular dynamics simulations. The real and imaginary parts of the spectrum are in good agreement with the experimental data, and we provide an assignment of the SFG bands according to the dipole orientation of the interfacial water molecules. We use an instantaneous definition of the surface, which is more adapted to the study of interfacial phenomena than the Gibbs dividing surface. By calculating the vibrational (infrared, Raman) properties for interfaces of varying thickness, we show that the bulk spectra signatures appear after a thin layer of 2-3 Å only. We therefore use this value as a criterion for calculating the VSFG spectrum. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png The Journal of Physical Chemistry Letters Pubmed

Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid-Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations.

The Journal of Physical Chemistry Letters , Volume 4 (1): 5 – Sep 22, 2015

Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid-Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations.


Abstract

The vibrational sum frequency generation (VSFG) spectrum of the water liquid-vapor (LV) interface is calculated using density functional theory-based molecular dynamics simulations. The real and imaginary parts of the spectrum are in good agreement with the experimental data, and we provide an assignment of the SFG bands according to the dipole orientation of the interfacial water molecules. We use an instantaneous definition of the surface, which is more adapted to the study of interfacial phenomena than the Gibbs dividing surface. By calculating the vibrational (infrared, Raman) properties for interfaces of varying thickness, we show that the bulk spectra signatures appear after a thin layer of 2-3 Å only. We therefore use this value as a criterion for calculating the VSFG spectrum.

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ISSN
1948-7185
DOI
10.1021/jz301858g
pmid
26291216

Abstract

The vibrational sum frequency generation (VSFG) spectrum of the water liquid-vapor (LV) interface is calculated using density functional theory-based molecular dynamics simulations. The real and imaginary parts of the spectrum are in good agreement with the experimental data, and we provide an assignment of the SFG bands according to the dipole orientation of the interfacial water molecules. We use an instantaneous definition of the surface, which is more adapted to the study of interfacial phenomena than the Gibbs dividing surface. By calculating the vibrational (infrared, Raman) properties for interfaces of varying thickness, we show that the bulk spectra signatures appear after a thin layer of 2-3 Å only. We therefore use this value as a criterion for calculating the VSFG spectrum.

Journal

The Journal of Physical Chemistry LettersPubmed

Published: Sep 22, 2015

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