First principles molecular dynamics has been used to investigate the structural, vibrational, and energetic properties of clusters with 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 cluster dissociates into the last stable complex. In solution the first hydration shell around the 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.
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1 December 2002
Research Article|
December 01 2002
Car–Parrinello molecular dynamics simulation of the hydrated calcium ion
I. Bakó;
I. Bakó
Chemical Research Center, Hungarian Academy of Sciences, H-1525 Budapest, Hungary
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J. Hutter;
J. Hutter
Physical Chemistry Institute, University of Zurich, CH-8057 Zurich, Switzerland
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G. Pálinkás
G. Pálinkás
Chemical Research Center, Hungarian Academy of Sciences, H-1525 Budapest, Hungary
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J. Chem. Phys. 117, 9838–9843 (2002)
Article history
Received:
June 27 2002
Accepted:
September 04 2002
Citation
I. Bakó, J. Hutter, G. Pálinkás; Car–Parrinello molecular dynamics simulation of the hydrated calcium ion. J. Chem. Phys. 1 December 2002; 117 (21): 9838–9843. https://doi.org/10.1063/1.1517039
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