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Title: Benchmark Electronic Structure Calculations for H 3 O + (H 2 O) n , n = 0–5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction

Abstract

We report a revision of a previously developed many-body (up to 3-body inter- actions) CCSD(T)-based potential energy surface (PES) for the hydrated proton and its extension that incorporates a simple 4-body term for the hydronium-water-water-water interactions. The new PES is parametrized from and tested against new extensive benchmark CCSD(T) Complete Basis Set (CBS) estimates of the binding energies of H3O+(H2O)n clusters, n=0-5, which include all known to date low-lying energy isomers. We report the energetics, structures and harmonic frequencies of the hydronium-water clusters using the PES and compare them against the new benchmarks as well as other best available ab initio results. This critical comparison demonstrates the high accuracy of the new many-body hydronium-water PES.

Authors:
 [1];  [2]; ORCiD logo [2]; ORCiD logo [3]
  1. Department of Chemistry, University of Washington, Seattle, Washington 98195, United States
  2. Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States
  3. Department of Chemistry, University of Washington, Seattle, Washington 98195, United States; Advanced Computing, Mathematics and Data Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, MS K1-83, Richland, Washington 99352, United States
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1504449
Report Number(s):
PNNL-SA-135496
Journal ID: ISSN 1549-9618
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 14; Journal Issue: 9; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

Citation Formats

Heindel, Joseph P., Yu, Qi, Bowman, Joel M., and Xantheas, Sotiris S. Benchmark Electronic Structure Calculations for H 3 O + (H 2 O) n , n = 0–5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction. United States: N. p., 2018. Web. doi:10.1021/acs.jctc.8b00598.
Heindel, Joseph P., Yu, Qi, Bowman, Joel M., & Xantheas, Sotiris S. Benchmark Electronic Structure Calculations for H 3 O + (H 2 O) n , n = 0–5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction. United States. doi:10.1021/acs.jctc.8b00598.
Heindel, Joseph P., Yu, Qi, Bowman, Joel M., and Xantheas, Sotiris S. Mon . "Benchmark Electronic Structure Calculations for H 3 O + (H 2 O) n , n = 0–5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction". United States. doi:10.1021/acs.jctc.8b00598.
@article{osti_1504449,
title = {Benchmark Electronic Structure Calculations for H 3 O + (H 2 O) n , n = 0–5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction},
author = {Heindel, Joseph P. and Yu, Qi and Bowman, Joel M. and Xantheas, Sotiris S.},
abstractNote = {We report a revision of a previously developed many-body (up to 3-body inter- actions) CCSD(T)-based potential energy surface (PES) for the hydrated proton and its extension that incorporates a simple 4-body term for the hydronium-water-water-water interactions. The new PES is parametrized from and tested against new extensive benchmark CCSD(T) Complete Basis Set (CBS) estimates of the binding energies of H3O+(H2O)n clusters, n=0-5, which include all known to date low-lying energy isomers. We report the energetics, structures and harmonic frequencies of the hydronium-water clusters using the PES and compare them against the new benchmarks as well as other best available ab initio results. This critical comparison demonstrates the high accuracy of the new many-body hydronium-water PES.},
doi = {10.1021/acs.jctc.8b00598},
journal = {Journal of Chemical Theory and Computation},
issn = {1549-9618},
number = 9,
volume = 14,
place = {United States},
year = {2018},
month = {8}
}