Quick Search:

uzh logo
Browse by:
bullet
bullet
bullet
bullet

Zurich Open Repository and Archive

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.

[img]
Preview
PDF (Verlags-PDF)
1MB

View at publisher

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(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.

Citations

106 citations in Web of Science®
108 citations in Scopus®
Google Scholar™

Altmetrics

Downloads

63 downloads since deposited on 27 Mar 2009
6 downloads since 12 months

Detailed statistics

Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
DDC:540 Chemistry
Language:English
Date:2002
Deposited On:27 Mar 2009 10:24
Last Modified:05 Jun 2014 13:52
Publisher:American Institute of Physics
ISSN:0021-9606
Publisher DOI:10.1063/1.1517039

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

Repository Staff Only: item control page