Observation and Identification of a New OH Stretch Vibrational Band at the Surface of Ice

[Image: see text] We study the signatures of the OH stretch vibrations at the basal surface of ice using heterodyne-detected sum-frequency generation and molecular dynamics simulations. At 150 K, we observe seven distinct modes in the sum-frequency response, five of which have an analogue in the bul...

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Autores principales: Smit, Wilbert J., Tang, Fujie, Nagata, Yuki, Sánchez, M. Alejandra, Hasegawa, Taisuke, Backus, Ellen H. G., Bonn, Mischa, Bakker, Huib J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2017
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5545757/
https://www.ncbi.nlm.nih.gov/pubmed/28715224
http://dx.doi.org/10.1021/acs.jpclett.7b01295
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author Smit, Wilbert J.
Tang, Fujie
Nagata, Yuki
Sánchez, M. Alejandra
Hasegawa, Taisuke
Backus, Ellen H. G.
Bonn, Mischa
Bakker, Huib J.
author_facet Smit, Wilbert J.
Tang, Fujie
Nagata, Yuki
Sánchez, M. Alejandra
Hasegawa, Taisuke
Backus, Ellen H. G.
Bonn, Mischa
Bakker, Huib J.
author_sort Smit, Wilbert J.
collection PubMed
description [Image: see text] We study the signatures of the OH stretch vibrations at the basal surface of ice using heterodyne-detected sum-frequency generation and molecular dynamics simulations. At 150 K, we observe seven distinct modes in the sum-frequency response, five of which have an analogue in the bulk, and two pure surface-specific modes at higher frequencies (∼3530 and ∼3700 cm(–1)). The band at ∼3530 cm(–1) has not been reported previously. Using molecular dynamics simulations, we find that the ∼3530 cm(–1) band contains contributions from OH stretch vibrations of both fully coordinated interfacial water molecules and water molecules with two donor and one acceptor hydrogen bond.
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spelling pubmed-55457572017-08-08 Observation and Identification of a New OH Stretch Vibrational Band at the Surface of Ice Smit, Wilbert J. Tang, Fujie Nagata, Yuki Sánchez, M. Alejandra Hasegawa, Taisuke Backus, Ellen H. G. Bonn, Mischa Bakker, Huib J. J Phys Chem Lett [Image: see text] We study the signatures of the OH stretch vibrations at the basal surface of ice using heterodyne-detected sum-frequency generation and molecular dynamics simulations. At 150 K, we observe seven distinct modes in the sum-frequency response, five of which have an analogue in the bulk, and two pure surface-specific modes at higher frequencies (∼3530 and ∼3700 cm(–1)). The band at ∼3530 cm(–1) has not been reported previously. Using molecular dynamics simulations, we find that the ∼3530 cm(–1) band contains contributions from OH stretch vibrations of both fully coordinated interfacial water molecules and water molecules with two donor and one acceptor hydrogen bond. American Chemical Society 2017-07-17 2017-08-03 /pmc/articles/PMC5545757/ /pubmed/28715224 http://dx.doi.org/10.1021/acs.jpclett.7b01295 Text en Copyright © 2017 American Chemical Society This is an open access article published under a Creative Commons Non-Commercial No Derivative Works (CC-BY-NC-ND) Attribution License (http://pubs.acs.org/page/policy/authorchoice_ccbyncnd_termsofuse.html) , which permits copying and redistribution of the article, and creation of adaptations, all for non-commercial purposes.
spellingShingle Smit, Wilbert J.
Tang, Fujie
Nagata, Yuki
Sánchez, M. Alejandra
Hasegawa, Taisuke
Backus, Ellen H. G.
Bonn, Mischa
Bakker, Huib J.
Observation and Identification of a New OH Stretch Vibrational Band at the Surface of Ice
title Observation and Identification of a New OH Stretch Vibrational Band at the Surface of Ice
title_full Observation and Identification of a New OH Stretch Vibrational Band at the Surface of Ice
title_fullStr Observation and Identification of a New OH Stretch Vibrational Band at the Surface of Ice
title_full_unstemmed Observation and Identification of a New OH Stretch Vibrational Band at the Surface of Ice
title_short Observation and Identification of a New OH Stretch Vibrational Band at the Surface of Ice
title_sort observation and identification of a new oh stretch vibrational band at the surface of ice
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5545757/
https://www.ncbi.nlm.nih.gov/pubmed/28715224
http://dx.doi.org/10.1021/acs.jpclett.7b01295
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