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Title: Spectroscopic snapshots of the proton-transfer mechanism in water

Abstract

Not provided.

Authors:
; ; ; ; ; ; ; ; ;
Publication Date:
Research Org.:
Univ. of Pittsburgh, PA (United States); Yale Univ., New Haven, CT (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1536835
DOE Contract Number:  
FG02-00ER15066; FG02-06ER15800
Resource Type:
Journal Article
Journal Name:
Science
Additional Journal Information:
Journal Volume: 354; Journal Issue: 6316; Journal ID: ISSN 0036-8075
Publisher:
AAAS
Country of Publication:
United States
Language:
English
Subject:
Science & Technology - Other Topics

Citation Formats

Wolke, C. T., Fournier, J. A., Dzugan, L. C., Fagiani, M. R., Odbadrakh, T. T., Knorke, H., Jordan, K. D., McCoy, A. B., Asmis, K. R., and Johnson, M. A. Spectroscopic snapshots of the proton-transfer mechanism in water. United States: N. p., 2016. Web. doi:10.1126/science.aaf8425.
Wolke, C. T., Fournier, J. A., Dzugan, L. C., Fagiani, M. R., Odbadrakh, T. T., Knorke, H., Jordan, K. D., McCoy, A. B., Asmis, K. R., & Johnson, M. A. Spectroscopic snapshots of the proton-transfer mechanism in water. United States. doi:10.1126/science.aaf8425.
Wolke, C. T., Fournier, J. A., Dzugan, L. C., Fagiani, M. R., Odbadrakh, T. T., Knorke, H., Jordan, K. D., McCoy, A. B., Asmis, K. R., and Johnson, M. A. Thu . "Spectroscopic snapshots of the proton-transfer mechanism in water". United States. doi:10.1126/science.aaf8425.
@article{osti_1536835,
title = {Spectroscopic snapshots of the proton-transfer mechanism in water},
author = {Wolke, C. T. and Fournier, J. A. and Dzugan, L. C. and Fagiani, M. R. and Odbadrakh, T. T. and Knorke, H. and Jordan, K. D. and McCoy, A. B. and Asmis, K. R. and Johnson, M. A.},
abstractNote = {Not provided.},
doi = {10.1126/science.aaf8425},
journal = {Science},
issn = {0036-8075},
number = 6316,
volume = 354,
place = {United States},
year = {2016},
month = {12}
}

Works referenced in this record:

Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations
journal, September 2006


Concerted Hydrogen-Bond Dynamics in the Transport Mechanism of the Hydrated Proton: A First-Principles Molecular Dynamics Study
journal, November 2009


Ultrafast 2D IR spectroscopy of the excess proton in liquid water
journal, October 2015


Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water
journal, July 1995

  • Tuckerman, M.; Laasonen, K.; Sprik, M.
  • The Journal of Chemical Physics, Vol. 103, Issue 1
  • DOI: 10.1063/1.469654

On the Quantum Nature of the Shared Proton in Hydrogen Bonds
journal, February 1997


Dissecting the THz spectrum of liquid water from first principles via correlations in time and space
journal, June 2010

  • Heyden, M.; Sun, J.; Funkner, S.
  • Proceedings of the National Academy of Sciences, Vol. 107, Issue 27
  • DOI: 10.1073/pnas.0914885107

Ion clustering in aqueous solutions probed with vibrational energy transfer
journal, March 2011

  • Bian, H.; Wen, X.; Li, J.
  • Proceedings of the National Academy of Sciences, Vol. 108, Issue 12
  • DOI: 10.1073/pnas.1019565108

Special Pair Dance and Partner Selection: Elementary Steps in Proton Transport in Liquid Water
journal, August 2008

  • Markovitch, Omer; Chen, Hanning; Izvekov, Sergei
  • The Journal of Physical Chemistry B, Vol. 112, Issue 31
  • DOI: 10.1021/jp804018y

Extremely high polarizability of hydrogen bonds
journal, April 1972

  • Janoschek, R.; Weidemann, E. G.; Pfeiffer, H.
  • Journal of the American Chemical Society, Vol. 94, Issue 7
  • DOI: 10.1021/ja00762a032

The Hydrated Excess Proton in the Zundel Cation H 5 O 2 + : The Role of Ultrafast Solvent Fluctuations
journal, July 2016

  • Dahms, Fabian; Costard, Rene; Pines, Ehud
  • Angewandte Chemie International Edition, Vol. 55, Issue 36
  • DOI: 10.1002/anie.201602523

Gas-Phase Infrared Spectrum of the Protonated Water Dimer
journal, February 2003


Spectral Signatures of Hydrated Proton Vibrations in Water Clusters
journal, June 2005


Vibrational spectral signature of the proton defect in the three-dimensional H+(H2O)21 cluster
journal, May 2014


Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer
journal, May 2013

  • Heine, Nadja; Fagiani, Matias R.; Rossi, Mariana
  • Journal of the American Chemical Society, Vol. 135, Issue 22
  • DOI: 10.1021/ja401359t

Gas phase vibrational spectroscopy of the protonated water pentamer: the role of isomers and nuclear quantum effects
journal, January 2016

  • Fagiani, Matias R.; Knorke, Harald; Esser, Tim K.
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 38
  • DOI: 10.1039/C6CP05217G

Both Zundel and Eigen Isomers Contribute to the IR Spectrum of the Gas-Phase H 9 O 4 + Cluster
journal, December 2013

  • Kulig, Waldemar; Agmon, Noam
  • The Journal of Physical Chemistry B, Vol. 118, Issue 1
  • DOI: 10.1021/jp410446d

Infrared spectra of the cluster ions H 7 O + 3 ⋅H 2 and H 9 O + 4 ⋅H 2
journal, August 1986

  • Okumura, M.; Yeh, L. I.; Myers, J. D.
  • The Journal of Chemical Physics, Vol. 85, Issue 4
  • DOI: 10.1063/1.451079

Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. II. Infrared spectrum and vibrational dynamics
journal, November 2007

  • Vendrell, Oriol; Gatti, Fabien; Meyer, Hans-Dieter
  • The Journal of Chemical Physics, Vol. 127, Issue 18
  • DOI: 10.1063/1.2787596

Anharmonic vibrational properties by a fully automated second-order perturbative approach
journal, January 2005

  • Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 122, Issue 1
  • DOI: 10.1063/1.1824881

An H/D Isotopic Substitution Study of the H 5 O 2 + ·Ar Vibrational Predissociation Spectra:  Exploring the Putative Role of Fermi Resonances in the Bridging Proton Fundamentals
journal, January 2008

  • McCunn, Laura R.; Roscioli, Joseph R.; Johnson, Mark A.
  • The Journal of Physical Chemistry B, Vol. 112, Issue 2
  • DOI: 10.1021/jp075289m

Anharmonicities and Isotopic Effects in the Vibrational Spectra of X ·H 2 O, ·HDO, and ·D 2 O [X = Cl, Br, and I] Binary Complexes
journal, January 2010

  • Horvath, Samantha; McCoy, Anne B.; Elliott, Ben M.
  • The Journal of Physical Chemistry A, Vol. 114, Issue 3
  • DOI: 10.1021/jp9088782

Infrared Spectroscopy of Small Protonated Water Clusters, H + (H 2 O) n ( n = 2−5): Isomers, Argon Tagging, and Deuteration
journal, April 2010

  • Douberly, G. E.; Walters, R. S.; Cui, J.
  • The Journal of Physical Chemistry A, Vol. 114, Issue 13
  • DOI: 10.1021/jp100778s

Infrared spectra and isomeric structures of hydroxide ion-water clusters OH- (H 2 O) 1-5 : a comparison with H 3 O (H 2 O) 1-5
journal, July 2001


Thermodynamics of Water Dimer Dissociation in the Primary Hydration Shell of the Iodide Ion with Temperature-Dependent Vibrational Predissociation Spectroscopy
journal, February 2015

  • Wolke, Conrad T.; Menges, Fabian S.; Tötsch, Niklas
  • The Journal of Physical Chemistry A, Vol. 119, Issue 10
  • DOI: 10.1021/jp510250n

Cryogenic Ion Chemistry and Spectroscopy
journal, August 2013

  • Wolk, Arron B.; Leavitt, Christopher M.; Garand, Etienne
  • Accounts of Chemical Research, Vol. 47, Issue 1
  • DOI: 10.1021/ar400125a

Cryogenic ion trap vibrational spectroscopy of hydrogen-bonded clusters relevant to atmospheric chemistry
journal, December 2014


A novel discrete variable representation for quantum mechanical reactive scattering via the S ‐matrix Kohn method
journal, February 1992

  • Colbert, Daniel T.; Miller, William H.
  • The Journal of Chemical Physics, Vol. 96, Issue 3
  • DOI: 10.1063/1.462100

Ab initio calculation of anharmonic vibrational states of polyatomic systems: Electronic structure combined with vibrational self-consistent field
journal, August 1999

  • Chaban, Galina M.; Jung, Joon O.; Gerber, R. Benny
  • The Journal of Chemical Physics, Vol. 111, Issue 5
  • DOI: 10.1063/1.479452

Ab initio vibrational state calculations with a quartic force field: Applications to H2CO, C2H4, CH3OH, CH3CCH, and C6H6
journal, July 2004

  • Yagi, Kiyoshi; Hirao, Kimihiko; Taketsugu, Tetsuya
  • The Journal of Chemical Physics, Vol. 121, Issue 3
  • DOI: 10.1063/1.1764501

General atomic and molecular electronic structure system
journal, November 1993

  • Schmidt, Michael W.; Baldridge, Kim K.; Boatz, Jerry A.
  • Journal of Computational Chemistry, Vol. 14, Issue 11, p. 1347-1363
  • DOI: 10.1002/jcc.540141112

Local Mode Approach to OH Stretch Spectra of Benzene–(H 2 O) n Clusters, n = 2–7
journal, August 2015

  • Tabor, Daniel P.; Kusaka, Ryoji; Walsh, Patrick S.
  • The Journal of Physical Chemistry A, Vol. 119, Issue 38
  • DOI: 10.1021/acs.jpca.5b06954