Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid-Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations
- Publikationstyp:
- Zeitschriftenaufsatz
- Metadaten:
-
- Autoren
- Marialore Sulpizi
- Mathieu Salanne
- Michiel Sprik
- Marie-Pierre Gaigeot
- Autoren-URL
- https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=fis-test-1&SrcAuth=WosAPI&KeyUT=WOS:000313142000008&DestLinkType=FullRecord&DestApp=WOS_CPL
- DOI
- 10.1021/jz301858g
- Externe Identifier
- Clarivate Analytics Document Solution ID: 065IM
- PubMed Identifier: 26291216
- ISSN
- 1948-7185
- Ausgabe der Veröffentlichung
- 1
- Zeitschrift
- JOURNAL OF PHYSICAL CHEMISTRY LETTERS
- Paginierung
- 83 - 87
- Datum der Veröffentlichung
- 2013
- Status
- Published
- Titel
- Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid-Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations
- Sub types
- Article
- Ausgabe der Zeitschrift
- 4
Datenquelle: Web of Science (Lite)
- Andere Metadatenquellen:
-
- Autoren
- Marialore Sulpizi
- Mathieu Salanne
- Michiel Sprik
- Marie-Pierre Gaigeot
- DOI
- 10.1021/jz301858g
- eISSN
- 1948-7185
- ISSN
- 1948-7185
- Ausgabe der Veröffentlichung
- 1
- Zeitschrift
- The Journal of Physical Chemistry Letters
- Sprache
- en
- Online publication date
- 2012
- Paginierung
- 83 - 87
- Datum der Veröffentlichung
- 2013
- Status
- Published
- Herausgeber
- American Chemical Society (ACS)
- Herausgeber URL
- http://dx.doi.org/10.1021/jz301858g
- Datum der Datenerfassung
- 2023
- Titel
- Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid–Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations
- Ausgabe der Zeitschrift
- 4
Datenquelle: Crossref
- 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.
- Addresses
- †Department of Physics, Johannes Gutenberg Universitat, Staudingerweg 7, 55099, Mainz, Germany.
- Autoren
- Marialore Sulpizi
- Mathieu Salanne
- Michiel Sprik
- Marie-Pierre Gaigeot
- DOI
- 10.1021/jz301858g
- eISSN
- 1948-7185
- Externe Identifier
- PubMed Identifier: 26291216
- Open access
- false
- ISSN
- 1948-7185
- Ausgabe der Veröffentlichung
- 1
- Zeitschrift
- The journal of physical chemistry letters
- Sprache
- eng
- Medium
- Print-Electronic
- Online publication date
- 2012
- Paginierung
- 83 - 87
- Datum der Veröffentlichung
- 2013
- Status
- Published
- Datum der Datenerfassung
- 2015
- Titel
- Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid-Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations.
- Sub types
- Journal Article
- Ausgabe der Zeitschrift
- 4
Datenquelle: Europe PubMed Central
- 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.
- Autoren
- Marialore Sulpizi
- Mathieu Salanne
- Michiel Sprik
- Marie-Pierre Gaigeot
- Autoren-URL
- https://www.ncbi.nlm.nih.gov/pubmed/26291216
- DOI
- 10.1021/jz301858g
- ISSN
- 1948-7185
- Ausgabe der Veröffentlichung
- 1
- Zeitschrift
- J Phys Chem Lett
- Schlüsselwörter
- DFT-based MD
- VSFG vibrational sum frequency generation
- linear response
- liquid−vapor interface
- non-linear susceptibility
- Sprache
- eng
- Country
- United States
- Paginierung
- 83 - 87
- Datum der Veröffentlichung
- 2013
- Status
- Published
- Datum, an dem der Datensatz öffentlich gemacht wurde
- 2015
- Titel
- Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid-Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations.
- Sub types
- Journal Article
- Ausgabe der Zeitschrift
- 4
Datenquelle: PubMed
- Beziehungen:
-