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Journal of Nanoparticle Research
Published in: Journal of Nanoparticle Research 10/2012

01-10-2012 | Research Paper

Cluster models of aqueous Na+ and Cl− in sea water/ice

Authors: R. Michelsen, R. Walker, D. Shillady

Published in: Journal of Nanoparticle Research | Issue 10/2012

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Abstract

In this article, we present finite cluster models of aqueous solutes [NaCl(H2O)10, NaCl(H2O)5, and (H2O)6] in terms of molecular geometry and vibrational spectra for interpretation of experimental infrared spectra of NaCl brine solutions. The quantum chemistry program GAMESS is used to optimize the model clusters to a local minimum energy gradient of less than 5.0d-6 hartrees/bohr with B3LYP in a gaussian basis of 6-31G(d,p). Harmonic frequencies are computed for comparison with the infrared spectra measured by attenuated total reflection of a temperature-controlled Ge plate under a layer of cold brine solution. The motivation for this research is to understand the mechanism by which freezing seawater excludes halide ions (mainly Cl−) and why the O–H stretching region of the spectra changes with temperature. Frost flowers, sea ice, and snow in marine environments contain concentrated halides in liquid brine at their surfaces which lead to catalytic destruction of low-altitude ozone in the polar regions of the Earth.
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Metadata
Title
Cluster models of aqueous Na+ and Cl− in sea water/ice
Authors
R. Michelsen
R. Walker
D. Shillady
Publication date
01-10-2012
Publisher
Springer Netherlands
Published in
Journal of Nanoparticle Research / Issue 10/2012
Print ISSN: 1388-0764
Electronic ISSN: 1572-896X
DOI
https://doi.org/10.1007/s11051-012-0896-3

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