Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 113, Issue 13, Pages 4111-4118Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp8066475
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Funding
- National Science Foundation
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0809457] Funding Source: National Science Foundation
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A multistate empirical valence bond (MSEVB) model for protonated water clusters, which incorporates the TIP4P water model, is presented. This model which is designated MSEVB4P represents a significant improvement over the original model of Voth et al. (J. Phys. Chem. B 1998, 102, 5547) which was based on the TIP3P water model and a smaller improvement over the recently introduced MSEVB3 model (J. Phys. Chem. B 20081 112, 467) which is based on the SPC/Fw (J. Chem. Phys. 2006, 124, 024503) water model.
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