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J Chem Phys. 2006 Jan 14;124(2):024321.

Ab initio study of hydrated sodium halides NaX(H2O)(1-6) (X=F, Cl, Br, and I).

Author information

1
National Creative Research Initiative Center for Superfunctional Materials, Department of Chemistry, Division of Molecular and Life Sciences, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea.

Abstract

We have studied the dissociation phenomena of sodium halides by water molecules. The structures, binding energies, electronic properties, and IR spectroscopic features have been investigated by using the density-functional theory, second-order Moller-Plesset perturbation theory, and coupled clusters theory with single, double, and perturbative triplet excitations. In the case that the sodium halides are hydrated by three water molecules, the most stable structures show the partial (or half) dissociation feature. The dissociated structures are first found for NaX(H2O)(n=5) for X=BrI, though these structures are slightly higher in energy than the global minimum-energy structure. In the case of hexahydrated sodium halides the global minimum-energy structures (which are different from the structures reported in any previous work) are found to be dissociated (X=F/I) or partially/half dissociated (X=Cl/Br), while other nearly isoenergetic structures are undissociated, and the dissociated cubical structures are higher in energy than the corresponding global minimum-energy structure.

PMID:
16422597
DOI:
10.1063/1.2147283

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