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Title: On the representation of many-body interactions in water

Abstract

Our recent work has shown that the many-body expansion of the interactionenergy can be used to develop analytical representations of global potential energy surfaces (PESs) for water. In this study, the role of short- and long-range interactions at different orders is investigated by analyzing water potentials that treat the leading terms of the many-body expansion through implicit (i.e., TTM3-F and TTM4-F PESs) and explicit (i.e., WHBB and MB-pol PESs) representations. Moreover, it is found that explicit short-range representations of 2-body and 3-body interactions along with a physically correct incorporation of short- and long-range contributions are necessary for an accurate representation of the waterinteractions from the gas to the condensed phase. Likewise, a complete many-body representation of the dipole moment surface is found to be crucial to reproducing the correct intensities of the infrared spectrum of liquid water.

Authors:
 [1];  [1];  [2];  [1];  [1]
+ Show Author Affiliations
  1. Univ. of California, San Diego, CA (United States)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1242010
Alternate Identifier(s):
OSTI ID: 1229656
Report Number(s):
LLNL-JRNL-673464
Journal ID: ISSN 0021-9606
Grant/Contract Number:  
AC52-07NA27344
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 143; Journal Issue: 10; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY

Citation Formats

Medders, Gregory R., Gotz, Andreas W., Morales, Miguel A., Bajaj, Pushp, and Paesani, Francesco. On the representation of many-body interactions in water. United States: N. p., 2015. Web. doi:10.1063/1.4930194.
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Medders, Gregory R., Gotz, Andreas W., Morales, Miguel A., Bajaj, Pushp, & Paesani, Francesco. On the representation of many-body interactions in water. United States. https://doi.org/10.1063/1.4930194
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Medders, Gregory R., Gotz, Andreas W., Morales, Miguel A., Bajaj, Pushp, and Paesani, Francesco. Wed . "On the representation of many-body interactions in water". United States. https://doi.org/10.1063/1.4930194. https://www.osti.gov/servlets/purl/1242010.
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@article{osti_1242010,
title = {On the representation of many-body interactions in water},
author = {Medders, Gregory R. and Gotz, Andreas W. and Morales, Miguel A. and Bajaj, Pushp and Paesani, Francesco},
abstractNote = {Our recent work has shown that the many-body expansion of the interactionenergy can be used to develop analytical representations of global potential energy surfaces (PESs) for water. In this study, the role of short- and long-range interactions at different orders is investigated by analyzing water potentials that treat the leading terms of the many-body expansion through implicit (i.e., TTM3-F and TTM4-F PESs) and explicit (i.e., WHBB and MB-pol PESs) representations. Moreover, it is found that explicit short-range representations of 2-body and 3-body interactions along with a physically correct incorporation of short- and long-range contributions are necessary for an accurate representation of the waterinteractions from the gas to the condensed phase. Likewise, a complete many-body representation of the dipole moment surface is found to be crucial to reproducing the correct intensities of the infrared spectrum of liquid water.},
doi = {10.1063/1.4930194},
journal = {Journal of Chemical Physics},
number = 10,
volume = 143,
place = {United States},
year = {Wed Sep 09 00:00:00 EDT 2015},
month = {Wed Sep 09 00:00:00 EDT 2015}
}
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https://doi.org/10.1063/1.4930194
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