Molecular origin of the vibrational structure of ice Ih

Moberg, Daniel R.; Straight, Shelby C.; Knight, Christopher; Paesani, Francesco

doi:10.1021/acs.jpclett.7b01106

Title: Molecular origin of the vibrational structure of ice I_h

Journal Article · Thu May 25 00:00:00 EDT 2017 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.7b01106· OSTI ID:1373299

Moberg, Daniel R. ^[1]; Straight, Shelby C. ^[1];

^[2];

^[1]

Univ. of California, San Diego, La Jolla, CA (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

Here, an unambiguous assignment of the vibrational spectra of ice I_h remains a matter of debate. This study demonstrates that an accurate representation of many-body interactions between water molecules, combined with an explicit treatment of nuclear quantum effects through many-body molecular dynamics (MB-MD), leads to a unified interpretation of the vibrational spectra of ice I_h in terms of the structure and dynamics of the underlying hydrogen-bond network. All features of the infrared and Raman spectra in the OH stretching region can be unambiguously assigned by taking into account both the symmetry and the delocalized nature of the lattice vibrations as well as the local electrostatic environment experienced by each water molecule within the crystal. The high level of agreement with experiment raises prospects for predictive MB-MD simulations that, complementing analogous measurements, will provide molecular-level insights into fundamental processes taking place in bulk ice and on ice surfaces under different thermodynamic conditions.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: Argonne National Laboratory, Argonne Leadership Computing Facility; U.S. Department of Education; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22), Scientific User Facilities Division; National Science Foundation (NSF)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1373299

Journal Information:: Journal of Physical Chemistry Letters, Vol. 8, Issue 12; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 60 works

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References (34)

Air-Snow Interactions and Atmospheric Chemistry Domine, F. Science, Vol. 297, Issue 5586 https://doi.org/10.1126/science.1074610	journal	August 2002
Heterogeneous and Multiphase Chemistry in the Troposphere Ravishankara, A. R. Science, Vol. 276, Issue 5315 https://doi.org/10.1126/science.276.5315.1058	journal	May 1997
Durability Design of Concrete Structures: Phenomena, Modeling, and Practice Li, Kefei https://doi.org/10.1002/9781118910108	book	August 2016
A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions Bernal, J. D.; Fowler, R. H. The Journal of Chemical Physics, Vol. 1, Issue 8 https://doi.org/10.1063/1.1749327	journal	August 1933
Investigations of infra-red spectra (2.5—7.5µ). Absorption of water Fox, John Jacob; Martin, A. E. Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 174, Issue 957, p. 234-262 https://doi.org/10.1098/rspa.1940.0017	journal	February 1940
Inter‐ and Intramolecular Potentials and the Spectrum of Ice Haas, C.; Hornig, D. F. The Journal of Chemical Physics, Vol. 32, Issue 6 https://doi.org/10.1063/1.1731017	journal	June 1960
The far infrared spectrum and long-range forces in ice Whalley, E.; Bertie, J. E. Journal of Colloid and Interface Science, Vol. 25, Issue 2 https://doi.org/10.1016/0021-9797(67)90019-7	journal	October 1967
Absorptivity of Ice I in the Range 4000–30 cm ⁻¹ Bertie, J. E.; Labbé, H. J.; Whalley, E. The Journal of Chemical Physics, Vol. 50, Issue 10 https://doi.org/10.1063/1.1670922	journal	May 1969
A detailed assignment of the O–H stretching bands of ice I Whalley, E. Canadian Journal of Chemistry, Vol. 55, Issue 19 https://doi.org/10.1139/v77-481	journal	October 1977
An interpretation of the OH stretching region of the vibrational spectrum of ice I McGraw, Robert; Madden, William G.; Rice, Stuart A. Chemical Physics Letters, Vol. 48, Issue 2 https://doi.org/10.1016/0009-2614(77)80303-5	journal	June 1977
A theoretical study of the OH stretching region of the vibrational spectrum of ice Ih McGraw, Robert; Madden, William G.; Bergren, Michael S. The Journal of Chemical Physics, Vol. 69, Issue 8 https://doi.org/10.1063/1.437081	journal	October 1978
An improved analysis of the OH stretching region of the vibrational spectrum of ice Ih Bergren, Michael S.; Rice, Stuart A. The Journal of Chemical Physics, Vol. 77, Issue 2 https://doi.org/10.1063/1.443924	journal	July 1982
A theoretical analysis of the hydroxyl stretching spectra of ice Ih, liquid water, and amorphous solid water Rice, Stuart A.; Bergren, Michael S.; Belch, Alan C. The Journal of Physical Chemistry, Vol. 87, Issue 21 https://doi.org/10.1021/j100244a061	journal	October 1983
A new interpretation of the OH-stretch spectrum of ice Buch, V.; Devlin, J. P. The Journal of Chemical Physics, Vol. 110, Issue 7 https://doi.org/10.1063/1.478210	journal	February 1999
Quantum Calculations of Intramolecular IR Spectra of Ice Models Using Ab Initio Potential and Dipole Moment Surfaces Liu, Hanchao; Wang, Yimin; Bowman, Joel M. The Journal of Physical Chemistry Letters, Vol. 3, Issue 24 https://doi.org/10.1021/jz3016777	journal	November 2012
Infrared and Raman line shapes for ice Ih. II. H ₂ O and D ₂ O Li, F.; Skinner, J. L. The Journal of Chemical Physics, Vol. 133, Issue 24 https://doi.org/10.1063/1.3516460	journal	December 2010
Interpretation of IR and Raman Line Shapes for H ₂ O and D ₂ O Ice Ih Shi, L.; Gruenbaum, S. M.; Skinner, J. L. The Journal of Physical Chemistry B, Vol. 116, Issue 47 https://doi.org/10.1021/jp3059239	journal	October 2012
Proton Disorder in Ice Ih and Inhomogeneous Broadening in Two-Dimensional Infrared Spectroscopy Shi, L.; Skinner, J. L. The Journal of Physical Chemistry B, Vol. 117, Issue 49 https://doi.org/10.1021/jp405860u	journal	August 2013
Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient Babin, Volodymyr; Leforestier, Claude; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 9, Issue 12 https://doi.org/10.1021/ct400863t	journal	November 2013
Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters Babin, Volodymyr; Medders, Gregory R.; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 10, Issue 4 https://doi.org/10.1021/ct500079y	journal	March 2014
Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties Medders, Gregory R.; Babin, Volodymyr; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 10, Issue 8 https://doi.org/10.1021/ct5004115	journal	July 2014
Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions Cisneros, Gerardo Andrés; Wikfeldt, Kjartan Thor; Ojamäe, Lars Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.5b00644	journal	May 2016
Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions Paesani, Francesco Accounts of Chemical Research, Vol. 49, Issue 9 https://doi.org/10.1021/acs.accounts.6b00285	journal	August 2016
Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism Richardson, J. O.; Perez, C.; Lobsiger, S. Science, Vol. 351, Issue 6279 https://doi.org/10.1126/science.aae0012	journal	March 2016
Structure and torsional dynamics of the water octamer from THz laser spectroscopy near 215 μm Cole, William T. S.; Farrell, James D.; Wales, David J. Science, Vol. 352, Issue 6290 https://doi.org/10.1126/science.aad8625	journal	June 2016
Monitoring Water Clusters “Melt” Through Vibrational Spectroscopy Brown, Sandra E.; Götz, Andreas W.; Cheng, Xiaolu Journal of the American Chemical Society, Vol. 139, Issue 20 https://doi.org/10.1021/jacs.7b03143	journal	May 2017
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice Reddy, Sandeep K.; Straight, Shelby C.; Bajaj, Pushp The Journal of Chemical Physics, Vol. 145, Issue 19 https://doi.org/10.1063/1.4967719	journal	November 2016
Many-Body Interactions in Ice Pham, C. Huy; Reddy, Sandeep K.; Chen, Karl Journal of Chemical Theory and Computation, Vol. 13, Issue 4 https://doi.org/10.1021/acs.jctc.6b01248	journal	March 2017
Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics Medders, Gregory R.; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 11, Issue 3 https://doi.org/10.1021/ct501131j	journal	February 2015
Exploring Electrostatic Effects on the Hydrogen Bond Network of Liquid Water through Many-Body Molecular Dynamics Straight, Shelby C.; Paesani, Francesco The Journal of Physical Chemistry B, Vol. 120, Issue 33 https://doi.org/10.1021/acs.jpcb.6b02366	journal	May 2016
Dissecting the Molecular Structure of the Air/Water Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum Medders, Gregory R.; Paesani, Francesco Journal of the American Chemical Society, Vol. 138, Issue 11 https://doi.org/10.1021/jacs.6b00893	journal	March 2016
Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids Chandler, David; Wolynes, Peter G. The Journal of Chemical Physics, Vol. 74, Issue 7 https://doi.org/10.1063/1.441588	journal	April 1981
Study of an F center in molten KCl Parrinello, M.; Rahman, A. The Journal of Chemical Physics, Vol. 80, Issue 2 https://doi.org/10.1063/1.446740	journal	January 1984
Path-Integral Centroid Methods in Quantum Statistical Mechanics and Dynamics Voth, Gregory A. Advances in Chemical Physics: New Methods in Computational Quantum Mechanics, Volume 93 https://doi.org/10.1002/9780470141526.ch4	book	January 1996

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ice
many-body effects
molecular dynamics
nuclear quantum effects
vibrational spectroscopy
water

Title: Molecular origin of the vibrational structure of ice Ih

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Title: Molecular origin of the vibrational structure of ice I_h