Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 143, Issue 10, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4930194
Keywords
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Funding
- National Science Foundation [CHE-1453204, ACI-1053575, TG-CHE110009, CHE-1416571]
- Department of Education through the GAANN fellowship
- Predictive Theory and Modeling for Materials and Chemical Science program by the Office of Basic Energy Sciences (BES), Department of Energy (DOE)
- US DOE by LLNL [DE-AC52-07NA27344]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1416571, 1453204] Funding Source: National Science Foundation
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Recent work has shown that the many-body expansion of the interaction energy 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. 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 water interactions from the gas to the condensed phase. Similarly, 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. (C) 2015 AIP Publishing LLC.
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