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Title: Atlas of putative minima and low-lying energy networks of water clusters n = 3 - 25

Abstract

We report a database consisting of the putative minima and ~3.2 million local minima lying within 5 kcal/mol from the putative minima for water clusters of sizes n = 3 – 25 using an improved version of the Monte Carlo Temperature Basin Paving (MCTBP) global optimization procedure in conjunction with the ab-initio based, flexible, polarizable Thole-Type Model (TTM2.1-F, version 2.1) interaction potential for water. Several of the low-lying structures, as well as lowlying penta-coordinated water networks obtained with the TTM2.1-F potential, were further refined at the Møller-Plesset second order perturbation MP2/aug-cc-pVTZ level of theory. In total, we have identified 3,138,303 networks corresponding to local minima of the clusters n = 3 – 25, whose Cartesian coordinates and relative energies can be obtained from the webpage https://sites.uw.edu/wdbase/. Networks containing penta-coordinated water molecules start to appear at n = 11 and, quite surprisingly, are energetically close (within 1 – 3 kcal/mol) to the putative minima, a fact that has been confirmed from the MP2 calculations. This large database of water cluster minima spanning quite dissimilar hydrogen bonding networks is expected to influence the development and assessment of the accuracy of interaction potentials for water as well as lower scaling electronic structure methodsmore » (such as different density functionals). Furthermore, it can also be used in conjunction with data science approaches (including but no limited to neural networks, machine and deep learning) to understand the properties of water, nature’s most important substance.« less

Authors:
 [1];  [1];  [2]; ORCiD logo [3]
  1. Jawaharlal Nehru University
  2. University of Washington
  3. BATTELLE (PACIFIC NW LAB)
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1580513
Report Number(s):
PNNL-SA-147404
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 151; Journal Issue: 21
Country of Publication:
United States
Language:
English

Citation Formats

Rakshit, Avijit, Bandyopadhyay, Pradipta, Heindel, Joseph, and Xantheas, Sotiris S. Atlas of putative minima and low-lying energy networks of water clusters n = 3 - 25. United States: N. p., 2019. Web. doi:10.1063/1.5128378.
Rakshit, Avijit, Bandyopadhyay, Pradipta, Heindel, Joseph, & Xantheas, Sotiris S. Atlas of putative minima and low-lying energy networks of water clusters n = 3 - 25. United States. doi:10.1063/1.5128378.
Rakshit, Avijit, Bandyopadhyay, Pradipta, Heindel, Joseph, and Xantheas, Sotiris S. Sat . "Atlas of putative minima and low-lying energy networks of water clusters n = 3 - 25". United States. doi:10.1063/1.5128378.
@article{osti_1580513,
title = {Atlas of putative minima and low-lying energy networks of water clusters n = 3 - 25},
author = {Rakshit, Avijit and Bandyopadhyay, Pradipta and Heindel, Joseph and Xantheas, Sotiris S.},
abstractNote = {We report a database consisting of the putative minima and ~3.2 million local minima lying within 5 kcal/mol from the putative minima for water clusters of sizes n = 3 – 25 using an improved version of the Monte Carlo Temperature Basin Paving (MCTBP) global optimization procedure in conjunction with the ab-initio based, flexible, polarizable Thole-Type Model (TTM2.1-F, version 2.1) interaction potential for water. Several of the low-lying structures, as well as lowlying penta-coordinated water networks obtained with the TTM2.1-F potential, were further refined at the Møller-Plesset second order perturbation MP2/aug-cc-pVTZ level of theory. In total, we have identified 3,138,303 networks corresponding to local minima of the clusters n = 3 – 25, whose Cartesian coordinates and relative energies can be obtained from the webpage https://sites.uw.edu/wdbase/. Networks containing penta-coordinated water molecules start to appear at n = 11 and, quite surprisingly, are energetically close (within 1 – 3 kcal/mol) to the putative minima, a fact that has been confirmed from the MP2 calculations. This large database of water cluster minima spanning quite dissimilar hydrogen bonding networks is expected to influence the development and assessment of the accuracy of interaction potentials for water as well as lower scaling electronic structure methods (such as different density functionals). Furthermore, it can also be used in conjunction with data science approaches (including but no limited to neural networks, machine and deep learning) to understand the properties of water, nature’s most important substance.},
doi = {10.1063/1.5128378},
journal = {Journal of Chemical Physics},
number = 21,
volume = 151,
place = {United States},
year = {2019},
month = {12}
}

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