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

doi:10.1021/acs.jctc.7b00938

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:

^[1]; Klein, Katurah L. ^[2]; Mabey, Joel W. ^[2];

^[3]; Pate, Brooks H. ^[4]; Kisiel, Zbigniew ^[5];

^[1]

Furman Univ., Greenville, SC (United States); Bucknell Univ., Lewisburg, PA (United States)
Bucknell Univ., Lewisburg, PA (United States)
Univ. of Virginia, Charlottesville, VA (United States); Max Planck Institute for the Structure and Dynamics of Matter, Hamburg (Germany)
Univ. of Virginia, Charlottesville, VA (United States)
Polish Academy of Sciences, Warszawa (Poland)

Publication Date:: 2018-01-12

Research Org.:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center

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.  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, and Shields, George C. Fri .  
        "Exploring the Rich Potential Energy Surface of (H2O)11 and Its Physical Implications".  United States.  doi: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         = {2018},

  month        = {1}

}

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DOI: 10.1021/acs.jctc.7b00938

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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 International Edition, Vol. 57, Issue 46
DOI: 10.1002/anie.201808602

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

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

Structures, relative stability and binding energies of neutral water clusters, (H ₂ O) _2–30
journal, January 2019

Malloum, Alhadji; Fifen, Jean Jules; Dhaouadi, Zoubeida
New Journal of Chemistry, Vol. 43, Issue 33
DOI: 10.1039/c9nj01659g

Contribution of the density-functional-based tight-binding scheme to the description of water clusters: methods, applications and extension to bulk systems
journal, December 2018

Simon, A.; Rapacioli, M.; Michoulier, E.
Molecular Simulation, Vol. 45, Issue 4-5
DOI: 10.1080/08927022.2018.1554903

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Similar Records

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

Abstract

Citation Formats

Isomerism of the Aniline Trimer journal, October 2018

Isomerism of the Aniline Trimer journal, October 2018

Isomerism of the Aniline Trimer journal, October 2018

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

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

Isomerism of the Aniline Trimer
journal, October 2018

Isomerism of the Aniline Trimer
journal, October 2018

Isomerism of the Aniline Trimer
journal, October 2018

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

Structures, relative stability and binding energies of neutral water clusters, (H ₂ O) _2–30
journal, January 2019

Contribution of the density-functional-based tight-binding scheme to the description of water clusters: methods, applications and extension to bulk systems
journal, December 2018