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Title: IR spectral assignments for the hydrated excess proton in liquid water

Abstract

The local environmental sensitivity of infrared (IR) spectroscopy to a hydrogen-bonding structure makes it a powerful tool for investigating the structure and dynamics of excess protons in water. Although of significant interest, the line broadening that results from the ultrafast evolution of different solvated proton-water structures makes the assignment of liquid-phase IR spectra a challenging task. In this work, we apply a normal mode analysis using density functional theory of thousands of proton-water clusters taken from reactive molecular dynamics trajectories of the latest generation multistate empirical valence bond proton model (MS-EVB 3.2). These calculations are used to obtain a vibrational density of states and IR spectral density, which are decomposed on the basis of solvated proton structure and the frequency dependent mode character. Decompositions are presented on the basis of the proton sharing parameter δ, often used to distinguish Eigen and Zundel species, the stretch and bend character of the modes, the mode delocalization, and the vibrational mode symmetry. We find there is a wide distribution of vibrational frequencies spanning 1200-3000 cm-1 for every local proton configuration, with the region 2000-2600 cm-1 being mostly governed by the distorted Eigen-like configuration. We find a continuous red shift of the special-pair O∙∙∙H+∙∙∙Omore » stretching frequency, and an increase in the flanking water bending intensity with decreasing δ. Also, we find that the flanking water stretch mode of the Zundel-like species is strongly mixed with the flanking water bend, and the special pair proton oscillation band is strongly coupled with the bend modes of the central H5O2+moiety.« less

Authors:
ORCiD logo [1]; ORCiD logo [1];  [1]; ORCiD logo [1];  [1]
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  1. Univ. of Chicago, IL (United States). Dept. of Chemistry. James Franck Inst. Inst. for Biophysical Dynamics
Publication Date:
Research Org.:
Univ. of Chicago, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; National Science Foundation (NSF)
OSTI Identifier:
1465972
Alternate Identifier(s):
OSTI ID: 1361819; OSTI ID: 1582242
Grant/Contract Number:  
SC0005418; SC0014305; ACI-1053575
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 146; Journal Issue: 15; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; infrared spectra; hydrogen bonding; protons; normal modes; vibration analysis; electron densities of states; cluster spectra; acids; cluster analysis; absorption spectra

Citation Formats

Biswas, Rajib, Carpenter, William, Fournier, Joseph A., Voth, Gregory A., and Tokmakoff, Andrei. IR spectral assignments for the hydrated excess proton in liquid water. United States: N. p., 2017. Web. doi:10.1063/1.4980121.
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Biswas, Rajib, Carpenter, William, Fournier, Joseph A., Voth, Gregory A., & Tokmakoff, Andrei. IR spectral assignments for the hydrated excess proton in liquid water. United States. https://doi.org/10.1063/1.4980121
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Biswas, Rajib, Carpenter, William, Fournier, Joseph A., Voth, Gregory A., and Tokmakoff, Andrei. Fri . "IR spectral assignments for the hydrated excess proton in liquid water". United States. https://doi.org/10.1063/1.4980121. https://www.osti.gov/servlets/purl/1465972.
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@article{osti_1465972,
title = {IR spectral assignments for the hydrated excess proton in liquid water},
author = {Biswas, Rajib and Carpenter, William and Fournier, Joseph A. and Voth, Gregory A. and Tokmakoff, Andrei},
abstractNote = {The local environmental sensitivity of infrared (IR) spectroscopy to a hydrogen-bonding structure makes it a powerful tool for investigating the structure and dynamics of excess protons in water. Although of significant interest, the line broadening that results from the ultrafast evolution of different solvated proton-water structures makes the assignment of liquid-phase IR spectra a challenging task. In this work, we apply a normal mode analysis using density functional theory of thousands of proton-water clusters taken from reactive molecular dynamics trajectories of the latest generation multistate empirical valence bond proton model (MS-EVB 3.2). These calculations are used to obtain a vibrational density of states and IR spectral density, which are decomposed on the basis of solvated proton structure and the frequency dependent mode character. Decompositions are presented on the basis of the proton sharing parameter δ, often used to distinguish Eigen and Zundel species, the stretch and bend character of the modes, the mode delocalization, and the vibrational mode symmetry. We find there is a wide distribution of vibrational frequencies spanning 1200-3000 cm-1 for every local proton configuration, with the region 2000-2600 cm-1 being mostly governed by the distorted Eigen-like configuration. We find a continuous red shift of the special-pair O∙∙∙H+∙∙∙O stretching frequency, and an increase in the flanking water bending intensity with decreasing δ. Also, we find that the flanking water stretch mode of the Zundel-like species is strongly mixed with the flanking water bend, and the special pair proton oscillation band is strongly coupled with the bend modes of the central H5O2+moiety.},
doi = {10.1063/1.4980121},
journal = {Journal of Chemical Physics},
number = 15,
volume = 146,
place = {United States},
year = {Fri Apr 21 00:00:00 EDT 2017},
month = {Fri Apr 21 00:00:00 EDT 2017}
}
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https://doi.org/10.1063/1.4980121
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Works referenced in this record:

Observation of a Zundel-like transition state during proton transfer in aqueous hydroxide solutions
journal, July 2009

  • Roberts, S. T.; Petersen, P. B.; Ramasesha, K.
  • Proceedings of the National Academy of Sciences, Vol. 106, Issue 36
  • DOI: 10.1073/pnas.0901571106

IR and Raman spectra of liquid water: Theory and interpretation
journal, June 2008

  • Auer, B. M.; Skinner, J. L.
  • The Journal of Chemical Physics, Vol. 128, Issue 22
  • DOI: 10.1063/1.2925258

Molecular Mechanism of HCl Acid Ionization in Water:  Ab Initio Potential Energy Surfaces and Monte Carlo Simulations
journal, December 1997

  • Ando, Koji; Hynes, James T.
  • The Journal of Physical Chemistry B, Vol. 101, Issue 49
  • DOI: 10.1021/jp970173j

Calculated frequencies and intensities associated with coupling of the proton motion with the hydrogen bond stretching vibration in a double minimum potential surface
journal, January 1973

  • Janoschek, R.; Weidemann, Erich G.; Zundel, Georg
  • Journal of the Chemical Society, Faraday Transactions 2, Vol. 69
  • DOI: 10.1039/f29736900505

Vibrational Relaxation of the Aqueous Proton in Acetonitrile: Ultrafast Cluster Cooling and Vibrational Predissociation
journal, July 2016

  • Ottosson, N.; Liu, L.; Bakker, H. J.
  • The Journal of Physical Chemistry B, Vol. 120, Issue 29
  • DOI: 10.1021/acs.jpcb.6b02799

The infrared spectrum of the O⋯H⋯O fragment of H[sub 5]O[sub 2][sup +]: Ab initio classical molecular dynamics and quantum 4D model calculations
journal, January 2001

  • Vener, Mikhail V.; Kühn, Oliver; Sauer, Joachim
  • The Journal of Chemical Physics, Vol. 114, Issue 1
  • DOI: 10.1063/1.1330748

Time-resolved observation of the Eigen cation in liquid water
journal, January 2007

  • Amir, Wafa; Gallot, Guilhem; Hache, François
  • The Journal of Chemical Physics, Vol. 126, Issue 3
  • DOI: 10.1063/1.2428299

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

Disentangling the Contribution of Multiple Isomers to the Infrared Spectrum of the Protonated Water Heptamer
journal, June 2015

  • Heine, Nadja; Fagiani, Matias R.; Asmis, Knut R.
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 12
  • DOI: 10.1021/acs.jpclett.5b00879

Role of Charge Transfer in the Structure and Dynamics of the Hydrated Proton
journal, April 2009

  • Swanson, Jessica M. J.; Simons, Jack
  • The Journal of Physical Chemistry B, Vol. 113, Issue 15
  • DOI: 10.1021/jp810652v

The Structure of the Hydrogen Ion (H aq + ) in Water
journal, February 2010

  • Stoyanov, Evgenii S.; Stoyanova, Irina V.; Reed, Christopher A.
  • Journal of the American Chemical Society, Vol. 132, Issue 5
  • DOI: 10.1021/ja9101826

Deciphering the infrared spectrum of the protonated water pentamer and the hybrid Eigen–Zundel cation
journal, January 2014

  • Kulig, Waldemar; Agmon, Noam
  • Physical Chemistry Chemical Physics, Vol. 16, Issue 10
  • DOI: 10.1039/c3cp54029d

Structure Dynamics of the Proton in Liquid Water Probed with Terahertz Time-Domain Spectroscopy
journal, May 2009

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

Spectral statistics of instantaneous normal modes in liquids and random matrices
journal, June 2001

An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport †
journal, January 2008

  • Wu, Yujie; Chen, Hanning; Wang, Feng
  • The Journal of Physical Chemistry B, Vol. 112, Issue 2
  • DOI: 10.1021/jp076658h

Eigen and Zundel Forms of Small Protonated Water Clusters:  Structures and Infrared Spectra
journal, October 2007

  • Park, Mina; Shin, Ilgyou; Singh, N. Jiten
  • The Journal of Physical Chemistry A, Vol. 111, Issue 42
  • DOI: 10.1021/jp073912x

Unraveling Anharmonic Effects in the Vibrational Predissociation Spectra of H 5 O 2 + and Its Deuterated Analogues
journal, June 2011

  • Guasco, Timothy L.; Johnson, Mark A.; McCoy, Anne B.
  • The Journal of Physical Chemistry A, Vol. 115, Issue 23
  • DOI: 10.1021/jp109999b

Water vibrations have strongly mixed intra- and intermolecular character
journal, September 2013

  • Ramasesha, Krupa; De Marco, Luigi; Mandal, Aritra
  • Nature Chemistry, Vol. 5, Issue 11
  • DOI: 10.1038/nchem.1757

The nature of the hydrated excess proton in water
journal, February 1999

  • Marx, Dominik; Tuckerman, Mark E.; Hutter, Jürg
  • Nature, Vol. 397, Issue 6720
  • DOI: 10.1038/17579

An analysis of hydrated proton diffusion in ab initio molecular dynamics
journal, January 2015

  • Tse, Ying-Lung Steve; Knight, Chris; Voth, Gregory A.
  • The Journal of Chemical Physics, Vol. 142, Issue 1
  • DOI: 10.1063/1.4905077

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges
journal, April 2016

Decomposing total IR spectra of aqueous systems into solute and solvent contributions: A computational approach using maximally localized Wannier orbitals
journal, June 2005

  • Iftimie, Radu; Tuckerman, Mark E.
  • The Journal of Chemical Physics, Vol. 122, Issue 21
  • DOI: 10.1063/1.1908950

A THz/FTIR fingerprint of the solvated proton: evidence for Eigen structure and Zundel dynamics
journal, January 2015

  • Decka, Dominique; Schwaab, Gerhard; Havenith, Martina
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 17
  • DOI: 10.1039/c5cp01035g

A theoretical study of vibrational mode coupling in H5O2+
journal, October 2003

  • Dai, Jixin; Bačić, Zlatko; Huang, Xinchuan
  • The Journal of Chemical Physics, Vol. 119, Issue 13
  • DOI: 10.1063/1.1603220

A statistical mechanical theory of proton transport kinetics in hydrogen-bonded networks based on population correlation functions with applications to acids and bases
journal, September 2010

  • Tuckerman, Mark E.; Chandra, Amalendu; Marx, Dominik
  • The Journal of Chemical Physics, Vol. 133, Issue 12
  • DOI: 10.1063/1.3474625

Flexible simple point-charge water model with improved liquid-state properties
journal, January 2006

  • Wu, Yujie; Tepper, Harald L.; Voth, Gregory A.
  • The Journal of Chemical Physics, Vol. 124, Issue 2
  • DOI: 10.1063/1.2136877

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

The Role of Quantum Effects on Structural and Electronic Fluctuations in Neat and Charged Water
journal, November 2014

  • Giberti, Federico; Hassanali, Ali A.; Ceriotti, Michele
  • The Journal of Physical Chemistry B, Vol. 118, Issue 46
  • DOI: 10.1021/jp507752e

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

Role of Presolvation and Anharmonicity in Aqueous Phase Hydrated Proton Solvation and Transport
journal, November 2015

  • Biswas, Rajib; Tse, Ying-Lung Steve; Tokmakoff, Andrei
  • The Journal of Physical Chemistry B, Vol. 120, Issue 8
  • DOI: 10.1021/acs.jpcb.5b09466

The Curious Case of the Hydrated Proton
journal, August 2011

  • Knight, Chris; Voth, Gregory A.
  • Accounts of Chemical Research, Vol. 45, Issue 1
  • DOI: 10.1021/ar200140h

The vibrational spectrum of the hydrated proton: Comparison of experiment, simulation, and normal mode analysis
journal, January 2002

  • Kim, Jeongho; Schmitt, Udo W.; Gruetzmacher, Julie A.
  • The Journal of Chemical Physics, Vol. 116, Issue 2
  • DOI: 10.1063/1.1423327

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

Infrared Spectra of HCl(H 2 O) n Clusters from Semiempirical Born–Oppenheimer Molecular Dynamics Simulations
journal, November 2014

  • Lin, Wei; Paesani, Francesco
  • The Journal of Physical Chemistry A, Vol. 119, Issue 19
  • DOI: 10.1021/jp509791n

Proton Transfer, Acid-Base Catalysis, and Enzymatic Hydrolysis. Part I: ELEMENTARY PROCESSES
journal, January 1964

Ultrafast Vibrational and Structural Dynamics of the Proton in Liquid Water
journal, April 2006

A molecular dynamics method for simulations in the canonical ensemble
journal, June 1984

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

Proton transfer through the water gossamer
journal, July 2013

  • Hassanali, Ali; Giberti, Federico; Cuny, Jérôme
  • Proceedings of the National Academy of Sciences, Vol. 110, Issue 34
  • DOI: 10.1073/pnas.1306642110

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

Vibrational Analysis of the H 5 O 2 + Infrared Spectrum Using Molecular and Driven Molecular Dynamics †
journal, March 2006

  • Kaledin, Martina; Kaledin, Alexey L.; Bowman, Joel M.
  • The Journal of Physical Chemistry A, Vol. 110, Issue 9
  • DOI: 10.1021/jp054374w

An adiabatic dynamical simulation study of the Zundel polarization of strongly H‐bonded complexes in solution
journal, July 1992

  • Borgis, D.; Tarjus, G.; Azzouz, H.
  • The Journal of Chemical Physics, Vol. 97, Issue 2
  • DOI: 10.1063/1.463265

Multistate Empirical Valence Bond Model for Proton Transport in Water
journal, July 1998

  • Schmitt, Udo W.; Voth, Gregory A.
  • The Journal of Physical Chemistry B, Vol. 102, Issue 29
  • DOI: 10.1021/jp9818131

A second generation multistate empirical valence bond model for proton transport in aqueous systems
journal, September 2002

  • Day, Tyler J. F.; Soudackov, Alexander V.; Čuma, Martin
  • The Journal of Chemical Physics, Vol. 117, Issue 12
  • DOI: 10.1063/1.1497157

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

Apparent Stoichiometry of Water in Proton Hydration and Proton Dehydration Reactions in CH 3 CN/H 2 O Solutions
journal, April 2011

  • Kalish, Noa Ben-Menachem; Shandalov, Elisabetha; Kharlanov, Vladimir
  • The Journal of Physical Chemistry A, Vol. 115, Issue 16
  • DOI: 10.1021/jp110873t

Protons and Hydroxide Ions in Aqueous Systems
journal, April 2016

Fundamental Excitations of the Shared Proton in the H 3 O 2 - and H 5 O 2 + Complexes
journal, March 2005

  • Diken, Eric G.; Headrick, Jeffrey M.; Roscioli, Joseph R.
  • The Journal of Physical Chemistry A, Vol. 109, Issue 8
  • DOI: 10.1021/jp044155v

The role of the umbrella inversion mode in proton diffusion
journal, April 2014

Dynamics and Infrared Spectroscopy of the Protonated Water Dimer
journal, September 2007

  • Vendrell, Oriol; Gatti, Fabien; Meyer, Hans-Dieter
  • Angewandte Chemie International Edition, Vol. 46, Issue 36
  • DOI: 10.1002/anie.200702201

Calculation of the Vibrational Spectra of H 5 O 2 + and Its Deuterium-Substituted Isotopologues by Molecular Dynamics Simulations †
journal, July 2009

  • Kaledin, Martina; Kaledin, Alexey L.; Bowman, Joel M.
  • The Journal of Physical Chemistry A, Vol. 113, Issue 26
  • DOI: 10.1021/jp900737r

Proton Transfer in Concentrated Aqueous Hydroxide Visualized Using Ultrafast Infrared Spectroscopy
journal, April 2011

  • Roberts, Sean T.; Ramasesha, Krupa; Petersen, Poul B.
  • The Journal of Physical Chemistry A, Vol. 115, Issue 16
  • DOI: 10.1021/jp108474p

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

Transport and spectroscopy of the hydrated proton: A molecular dynamics study
journal, September 1999

  • Vuilleumier, Rodolphe; Borgis, Daniel
  • The Journal of Chemical Physics, Vol. 111, Issue 9
  • DOI: 10.1063/1.479723

Mechanism and Thermodynamics of Ion Selectivity in Aqueous Solutions of 18-Crown-6 Ether: A Molecular Dynamics Study
journal, July 1995

  • Dang, Liem X.
  • Journal of the American Chemical Society, Vol. 117, Issue 26
  • DOI: 10.1021/ja00131a018

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

Collective vibrations of water-solvated hydroxide ions investigated with broadband 2DIR spectroscopy
journal, May 2014

  • Mandal, Aritra; Ramasesha, Krupa; De Marco, Luigi
  • The Journal of Chemical Physics, Vol. 140, Issue 20
  • DOI: 10.1063/1.4878490

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

The computer simulation of proton transport in water
journal, November 1999

  • Schmitt, Udo W.; Voth, Gregory A.
  • The Journal of Chemical Physics, Vol. 111, Issue 20
  • DOI: 10.1063/1.480032

Spectroscopic snapshots of the proton-transfer mechanism in water
journal, December 2016

Infrared Spectrum of the Hydrated Proton in Water
journal, December 2010

  • Xu, Jianqing; Zhang, Yong; Voth, Gregory A.
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 2
  • DOI: 10.1021/jz101536b

Connecting Solvation Shell Structure to Proton Transport Kinetics in Hydrogen–Bonded Networks via Population Correlation Functions
journal, October 2007

Infrared spectroscopy of small protonated water clusters at room temperature: An effective modes analysis
journal, February 2011

  • Agostini, Federica; Vuilleumier, Rodolphe; Ciccotti, Giovanni
  • The Journal of Chemical Physics, Vol. 134, Issue 8
  • DOI: 10.1063/1.3533229

Perspective: How good is DFT for water?
journal, April 2016

  • Gillan, Michael J.; Alfè, Dario; Michaelides, Angelos
  • The Journal of Chemical Physics, Vol. 144, Issue 13
  • DOI: 10.1063/1.4944633

Anharmonic exciton dynamics and energy dissipation in liquid water from two-dimensional infrared spectroscopy
journal, September 2016

  • De Marco, Luigi; Fournier, Joseph A.; Thämer, Martin
  • The Journal of Chemical Physics, Vol. 145, Issue 9
  • DOI: 10.1063/1.4961752
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