Quick Search:

uzh logo
Browse by:

Zurich Open Repository and Archive

Maintenance: Tuesday, 5.7.2016, 07:00-08:00

Maintenance work on ZORA and JDB on Tuesday, 5th July, 07h00-08h00. During this time there will be a brief unavailability for about 1 hour. Please be patient.

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.

Published Version
View at publisher


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.


113 citations in Web of Science®
114 citations in Scopus®
Google Scholar™



80 downloads since deposited on 27 Mar 2009
15 downloads since 12 months

Detailed statistics

Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Deposited On:27 Mar 2009 10:24
Last Modified:20 May 2016 12:01
Publisher:American Institute of Physics
Free access at:Publisher DOI. An embargo period may apply.
Publisher DOI:10.1063/1.1517039

Users (please log in): suggest update or correction for this item

Repository Staff Only: item control page