On the representation of many-body interactions in water
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]
- Univ. of California, San Diego, CA (United States)
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Publication Date:
- Report Number(s):
- LLNL-JRNL-673464
Journal ID: ISSN 0021-9606
- Grant/Contract Number:
- AC52-07NA27344
- 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)
- Research Org:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Org:
- USDOE
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
- OSTI Identifier:
- 1242010
- Alternate Identifier(s):
- OSTI ID: 1229656
- Free Publicly Accessible Full Text
- Accepted Manuscript (Publisher)
-
Accepted Manuscript (DOE)
- Publisher's Version of Record
- https://doi.org/10.1063/1.4930194