Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 132, Issue 1, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3276460
Keywords
charge exchange; liquid theory; molecular clusters; molecular dynamics method; Monte Carlo methods; water
Funding
- National Science Foundation [CHE 518253]
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A distributed point polarizable model (DPP2) for water, with explicit terms for charge penetration, induction, and charge transfer, is introduced. The DPP2 model accurately describes the interaction energies in small and large water clusters and also gives an average internal energy per molecule and radial distribution functions of liquid water in good agreement with experiment. A key to the success of the model is its accurate description of the individual terms in the n-body expansion of the interaction energies.
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