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Permanent URL to this publication: http://dx.doi.org/10.5167/uzh-3192

Bakó, I; Hutter, J; Pálinkás, G (2002). Car–Parrinello molecular dynamics simulation of the hydrated calcium ion. Journal of Chemical Physics, 117(21):9838-9843.

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First principles molecular dynamics has been used to investigate the structural, vibrational, and energetic properties of [Ca(H2O)(n)](2+) clusters with n=1-9, and the hydration shell of a calcium ion in a periodically repeated box with 54 water molecules. We find that, while stable highly symmetric Ca-water clusters can be formed with up to eight water molecules, the n=9 cluster dissociates into the last stable [Ca(H2O)8](2+) complex. In solution the first hydration shell around the Ca2+ ion contains six water molecules in an octahedral arrangement. The electronic structure of nearest neighbor hydration shell water molecules has been examined with a localized orbital analysis. The average dipole moments of hydration water molecules was found to be increased by about 0.4 Debye relative to that of pure water.

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
DDC:540 Chemistry
Deposited On:27 Mar 2009 10:24
Last Modified:05 Jun 2014 13:52
Publisher:American Institute of Physics
Publisher DOI:10.1063/1.1517039
Citations:Web of Science®. Times Cited: 106
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Scopus®. Citation Count: 108

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