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Title: Exploring the Rich Potential Energy Surface of (H2O)11 and Its Physical Implications

Abstract

The rich potential energy surface of the water undecamer (H2O)11 was explored with a basin hopping algorithm using a TIP4P potential and other methods followed by extensive ab initio MP2 minimizations and CCSD(T) corrections. This protocol yielded 17, 66, and 125 distinct isomers within 0.5, 1.0, and 2.0 kcal mol–1 of the complete basis set CCSD(T) global minimum, respectively. These isomers were categorized into 15 different families based on their oxygen framework and hydrogen bonding topology. Determination of the global minimum proved challenging because of the presence of many nearly isoenergetic isomers. The predicted global minimum varied among ab initio methods, density functionals, and model potentials, and it was sensitive to the choice of energy extrapolation schemes, higher-order CCSD(T) corrections, and inclusion of zero-point vibrational energy. In conclusion, the presence of a large number of nearly degenerate structures and the isomerization between them has manifested itself in the anomalous broadening of the heat capacity curve of the undecamer in simulations around the melting region.

Authors:
ORCiD logo [1];  [2];  [2]; ORCiD logo [3];  [4];  [5]; ORCiD logo [1]
+ Show Author Affiliations
  1. Furman Univ., Greenville, SC (United States); Bucknell Univ., Lewisburg, PA (United States)
  2. Bucknell Univ., Lewisburg, PA (United States)
  3. Univ. of Virginia, Charlottesville, VA (United States); Max Planck Institute for the Structure and Dynamics of Matter, Hamburg (Germany)
  4. Univ. of Virginia, Charlottesville, VA (United States)
  5. Polish Academy of Sciences, Warszawa (Poland)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1480244
Grant/Contract Number:  
AC02-05CH11231; CHE-1213521; CHE-1508556; CHE-1229354; TG-CHE120025
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 14; Journal Issue: 2; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Temelso, Berhane, Klein, Katurah L., Mabey, Joel W., Pérez, Cristóbal, Pate, Brooks H., Kisiel, Zbigniew, and Shields, George C. Exploring the Rich Potential Energy Surface of (H2O)11 and Its Physical Implications. United States: N. p., 2018. Web. doi:10.1021/acs.jctc.7b00938.
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Temelso, Berhane, Klein, Katurah L., Mabey, Joel W., Pérez, Cristóbal, Pate, Brooks H., Kisiel, Zbigniew, & Shields, George C. Exploring the Rich Potential Energy Surface of (H2O)11 and Its Physical Implications. United States. https://doi.org/10.1021/acs.jctc.7b00938
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Temelso, Berhane, Klein, Katurah L., Mabey, Joel W., Pérez, Cristóbal, Pate, Brooks H., Kisiel, Zbigniew, and Shields, George C. Fri . "Exploring the Rich Potential Energy Surface of (H2O)11 and Its Physical Implications". United States. https://doi.org/10.1021/acs.jctc.7b00938. https://www.osti.gov/servlets/purl/1480244.
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@article{osti_1480244,
title = {Exploring the Rich Potential Energy Surface of (H2O)11 and Its Physical Implications},
author = {Temelso, Berhane and Klein, Katurah L. and Mabey, Joel W. and Pérez, Cristóbal and Pate, Brooks H. and Kisiel, Zbigniew and Shields, George C.},
abstractNote = {The rich potential energy surface of the water undecamer (H2O)11 was explored with a basin hopping algorithm using a TIP4P potential and other methods followed by extensive ab initio MP2 minimizations and CCSD(T) corrections. This protocol yielded 17, 66, and 125 distinct isomers within 0.5, 1.0, and 2.0 kcal mol–1 of the complete basis set CCSD(T) global minimum, respectively. These isomers were categorized into 15 different families based on their oxygen framework and hydrogen bonding topology. Determination of the global minimum proved challenging because of the presence of many nearly isoenergetic isomers. The predicted global minimum varied among ab initio methods, density functionals, and model potentials, and it was sensitive to the choice of energy extrapolation schemes, higher-order CCSD(T) corrections, and inclusion of zero-point vibrational energy. In conclusion, the presence of a large number of nearly degenerate structures and the isomerization between them has manifested itself in the anomalous broadening of the heat capacity curve of the undecamer in simulations around the melting region.},
doi = {10.1021/acs.jctc.7b00938},
journal = {Journal of Chemical Theory and Computation},
number = 2,
volume = 14,
place = {United States},
year = {Fri Jan 12 00:00:00 EST 2018},
month = {Fri Jan 12 00:00:00 EST 2018}
}
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  • Pérez, Cristóbal; Zaleski, Daniel P.; Seifert, Nathan A.
  • Angewandte Chemie International Edition, Vol. 53, Issue 52
  • DOI: 10.1002/anie.201407447

Nuclear Quantum Effects in the Reorientation of Water
journal, July 2010

  • Paesani, Francesco; Yoo, Soohaeng; Bakker, Huib J.
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 15
  • DOI: 10.1021/jz100734w

The Water Hexamer: Cage, Prism, or Both. Full Dimensional Quantum Simulations Say Both
journal, June 2012

  • Wang, Yimin; Babin, Volodymyr; Bowman, Joel M.
  • Journal of the American Chemical Society, Vol. 134, Issue 27
  • DOI: 10.1021/ja304528m

Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism
journal, March 2016

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

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

Quantum nature of the hydrogen bond
journal, April 2011

  • Li, X. -Z.; Walker, B.; Michaelides, A.
  • Proceedings of the National Academy of Sciences, Vol. 108, Issue 16
  • DOI: 10.1073/pnas.1016653108

Investigation of Terahertz Vibration–Rotation Tunneling Spectra for the Water Octamer
journal, January 2013

  • Richardson, Jeremy O.; Wales, David J.; Althorpe, Stuart C.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 32
  • DOI: 10.1021/jp311306a

Communication: Isotopic effects on tunneling motions in the water trimer
journal, February 2016

  • Videla, Pablo E.; Rossky, Peter J.; Laria, D.
  • The Journal of Chemical Physics, Vol. 144, Issue 6
  • DOI: 10.1063/1.4941701

Hydrogen bond network rearrangement dynamics in water clusters: Effects of intermolecular vibrational excitation on tunneling rates
journal, August 2017

  • Cole, William T. S.; Saykally, Richard J.
  • The Journal of Chemical Physics, Vol. 147, Issue 6
  • DOI: 10.1063/1.4997046

Characterization of the TIP4P-Ew water model: Vapor pressure and boiling point
journal, November 2005

  • Horn, Hans W.; Swope, William C.; Pitera, Jed W.
  • The Journal of Chemical Physics, Vol. 123, Issue 19
  • DOI: 10.1063/1.2085031
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    Works referencing / citing this record:

    Isomerism of the Aniline Trimer
    journal, October 2018

    • Pérez, Cristóbal; León, Iker; Lesarri, Alberto
    • Angewandte Chemie, Vol. 130, Issue 46
    • DOI: 10.1002/ange.201808602

    Micro-solvation of CO in water: infrared spectra and structural calculations for (D 2 O) 2 –CO and (D 2 O) 3 –CO
    journal, January 2019

    • Barclay, A. J.; Pietropolli Charmet, A.; Michaelian, K. H.
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 48
    • DOI: 10.1039/c9cp05480d

    Isomerism of the Aniline Trimer
    text, January 2018

    • Perez Cuadrado, Cristobal; León, Iker; Lesarri, Alberto
    • Deutsches Elektronen-Synchrotron, DESY, Hamburg
    • DOI: 10.3204/pubdb-2019-00279

    Isomerism of the Aniline Trimer
    journal, October 2018

    • Pérez, Cristóbal; León, Iker; Lesarri, Alberto
    • Angewandte Chemie International Edition, Vol. 57, Issue 46
    • DOI: 10.1002/anie.201808602
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