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Author Dang, L. X.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword PHYSICS ♦ SOLVATION ♦ IODINE COMPOUNDS ♦ WATER ♦ MOLECULAR CLUSTERS ♦ IODINE ♦ MOLECULAR DYNAMICS METHOD ♦ HYDRATION ♦ ELECTRONIC STRUCTURE ♦ AQUEOUS SOLUTIONS ♦ ISOMERS
Abstract The lowest minimum-energy structures for the water octamer, nanomer, and decamer and the hydration of iodide were characterized using molecular dynamics techniques and polarizable potential models of Dang and Chang [J. Chem. Phys. {bold 106}, 8149 (1997)]. The calculations predicted the two lowest-energy cubic isomers, D{sub 2d} and S{sub 4}, for the water octamer. The lowest minimum-energy structures for the nanomer and decamer were derived from the octamer by insertion of one and two water molecules, respectively, into the cubic isomers. Our potential models provided an excellent description of the hydration of iodide in water clusters and in solution at room temperature. At 0 K, the lowest energy-minimum structures predicted by our calculations are in excellent agreement with the available optimized structures obtained from accurate electronic structure theory calculations for similar systems. In all cases, the surface states are dominant and the polarizability plays an important role in the hydration of iodide in water clusters at 0 K. {copyright} {ital 1999 American Institute of Physics.}
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 1999-01-01
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 110
Issue Number 3


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