Year: 2002
Type: article
Abstract: 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(H2O8]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.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1517039
Authors: I. Bakó, J. Hutter, G. Pálinkás
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: bronze
Funder: Magyar Tudományos Akadémia
OpenAlex ID: W1976355138