Characterization of water octamer, nanomer, decamer, and iodide{endash}water interactions using molecular dynamics techniques

Journal Article · Fri Jan 01 04:00:00 EST 1999 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.478025· OSTI ID:289226

Dang, L X ^[1]

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1. Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States)

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.}

• OSTI ID: 289226
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 3 Vol. 110; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
AQUEOUS SOLUTIONS
ELECTRONIC STRUCTURE
HYDRATION
IODINE
IODINE COMPOUNDS
ISOMERS
MOLECULAR CLUSTERS
MOLECULAR DYNAMICS METHOD
SOLVATION
WATER