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Title: Partition-DFT on the water dimer

Abstract

As is well known, the ground-state symmetry group of the water dimer switches from its equilibrium Cs-character to C2h-character as the distance between the two oxygen atoms of the dimer decreases below RO–O∼2.5 Å. For a range of RO–O between 1 and 5 Å, and for both symmetries, we apply Partition Density Functional Theory (PDFT) to find the unique monomer densities that sum to the correct dimer densities while minimizing the sum of the monomer energies. We calculate the work involved in deforming the isolated monomer densities and find that it is slightly larger for the Cs geometry for all RO–O. We discuss how the PDFT densities and the corresponding partition potentials support the orbital-interaction picture of hydrogen-bond formation.

Authors:
 [1];  [2];  [1];  [3]
  1. Instituto de Química, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia
  2. Department of Chemistry, Purdue University, 560 Oval Drive, West Lafayette, Indiana 47907, USA
  3. Department of Chemistry, Purdue University, 560 Oval Drive, West Lafayette, Indiana 47907, USA; Department of Physics and Astronomy, Purdue University, 525 Northwestern Avenue, West Lafayette, Indiana 47907, USA
Publication Date:
Research Org.:
Univ. of California, Riverside, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1535298
Grant/Contract Number:  
SC0005291
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 146; Journal Issue: 7; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
Chemistry; Physics

Citation Formats

Gómez, Sara, Nafziger, Jonathan, Restrepo, Albeiro, and Wasserman, Adam. Partition-DFT on the water dimer. United States: N. p., 2017. Web. doi:10.1063/1.4976306.
Gómez, Sara, Nafziger, Jonathan, Restrepo, Albeiro, & Wasserman, Adam. Partition-DFT on the water dimer. United States. doi:10.1063/1.4976306.
Gómez, Sara, Nafziger, Jonathan, Restrepo, Albeiro, and Wasserman, Adam. Tue . "Partition-DFT on the water dimer". United States. doi:10.1063/1.4976306. https://www.osti.gov/servlets/purl/1535298.
@article{osti_1535298,
title = {Partition-DFT on the water dimer},
author = {Gómez, Sara and Nafziger, Jonathan and Restrepo, Albeiro and Wasserman, Adam},
abstractNote = {As is well known, the ground-state symmetry group of the water dimer switches from its equilibrium Cs-character to C2h-character as the distance between the two oxygen atoms of the dimer decreases below RO–O∼2.5 Å. For a range of RO–O between 1 and 5 Å, and for both symmetries, we apply Partition Density Functional Theory (PDFT) to find the unique monomer densities that sum to the correct dimer densities while minimizing the sum of the monomer energies. We calculate the work involved in deforming the isolated monomer densities and find that it is slightly larger for the Cs geometry for all RO–O. We discuss how the PDFT densities and the corresponding partition potentials support the orbital-interaction picture of hydrogen-bond formation.},
doi = {10.1063/1.4976306},
journal = {Journal of Chemical Physics},
number = 7,
volume = 146,
place = {United States},
year = {2017},
month = {2}
}

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Works referenced in this record:

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

  • Valiev, M.; Bylaska, E. J.; Govind, N.
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