Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 140, Issue 19, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4875097
Keywords
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Funding
- National Science Foundations (NSF) [CHE-1152899]
- Polish National Science Centre [DEC-2012/05/B/ST4/00086]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1152899] Funding Source: National Science Foundation
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A new rigid-monomer three-body potential has been developed for water by fitting it to more than 70 thousand trimer interaction energies computed ab initio using coupled-cluster methods and augmented triple-zeta-quality basis sets. This potential was used together with a modified form of a previously developed two-body potential and with a polarization model of four-and higher-body interactions to predict the energetics of the water trimer, hexamer, and 24-mer. Despite using the rigid-monomer approximation, these predictions agree better with flexible-monomer benchmarks than published results obtained with flexible-monomer force fields. An unexpected finding of our work is that simple polarization models predict four-body interactions to within a few percent, whereas for three-body interactions these models are known to have errors on the order of 50%. (C) 2014 AIP Publishing LLC.
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