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

Temelso, B., Klein, K. L., Mabey, J. W., Pérez, C., Pate, B. H., Kisiel, Z., et al. (2018). Exploring the Rich Potential Energy Surface of (H2O)11 and Its Physical Implications. Journal of Chemical Theory and Computation, 14(2), 1141-1153. doi:10.1021/acs.jctc.7b00938.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-A7C5-4 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-DA67-6
Genre: Journal Article

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https://dx.doi.org/10.1021/acs.jctc.7b00938 (Publisher version)
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 Creators:
Temelso, B.1, 2, Author
Klein, K. L.2, Author
Mabey, J. W.2, Author
Pérez, C.3, 4, Author              
Pate, B. H.4, Author
Kisiel, Z.5, Author
Shields, G. C.1, 2, Author
Affiliations:
1Provost’s Office and Department of Chemistry, Furman University, Greenville, ou_persistent22              
2Dean’s Office, College of Arts and Sciences, and Department of Chemistry, Bucknell University, ou_persistent22              
3Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_1938292              
4Department of Chemistry, University of Virginia, ou_persistent22              
5Institute of Physics, Polish Academy of Sciences, ou_persistent22              

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 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. 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.

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Language(s): eng - English
 Dates: 2017-09-052018-01-122018-02
 Publication Status: Published in print
 Pages: 13
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 Rev. Method: Peer
 Identifiers: DOI: 10.1021/acs.jctc.7b00938
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Project name : The authors thank Prof. Anthony Stone for providing a modi fi ed version of ORIENT 4.7. and Volodymyr Babin and Francesco Paesani for sharing their HBB2-pol code. C.P. acknowledges a Research Fellowship from the Alexander von Humboldt Foundation. Bucknell University and Furman University provided institutional support for this work. This project is supported in part by NSF grants CHE-1213521 and CHE-1508556. Computational resources were provided by NSF grant CHE-1229354 as part of the MERCURY high- performance computer consortium ( http://www. mercuryconsortium.org ). This research also used the NSF XSEDE resources provided by the Texas Advanced Computing Center (TACC) under grant TG-CHE120025 and resources of the National Energy Research Scienti fi c Computing Center, which is supported by the O ffi ce of Science of the U.S. Department of Energy under contract DE-AC02-05CH11231.
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Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 14 (2) Sequence Number: - Start / End Page: 1141 - 1153 Identifier: Other: 1549-9618
CoNE: /journals/resource/111088195283832