Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 11, Issue 41, Pages 9420-9430Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b907859b
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Funding
- DOE BES [DE-FG02-00ER-15028, DE-FG02-08ER-15929, DE-FG02-07ER46260]
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We describe a new multistate empirical valence bond (MS-EVB) model of OH- in aqueous solutions. This model is based on the recently proposed charged ring'' parameterization for the intermolecular interaction of hydroxyl ion with water [Ufimtsev, et al., Chem. Phys. Lett., 2007, 442, 128] and is suitable for classical molecular simulations of OH- solvation and transport. The model reproduces the hydration structure of OH- (aq) in good agreement with experimental data and the results of ab initio molecular dynamics simulations. It also accurately captures the major structural, energetic, and dynamic aspects of the proton transfer processes involving OH- (aq). The model predicts an approximately two-fold increase of the OH- mobility due to proton
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