Car–Parrinello molecular dynamics simulation of the hydrated calcium ion
10.1063/1.1517039
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
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.

Bibliography

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

Authors 3
  1. I. Bakó (first)
  2. J. Hutter (additional)
  3. G. Pálinkás (additional)
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Dates
Type When
Created 22 years, 9 months ago (Nov. 14, 2002, 3:03 p.m.)
Deposited 1 year, 6 months ago (Feb. 6, 2024, 10:30 a.m.)
Indexed 3 weeks, 4 days ago (Aug. 6, 2025, 9:26 a.m.)
Issued 22 years, 9 months ago (Dec. 1, 2002)
Published 22 years, 9 months ago (Dec. 1, 2002)
Published Print 22 years, 9 months ago (Dec. 1, 2002)
Funders 0

None

@article{Bak__2002, title={Car–Parrinello molecular dynamics simulation of the hydrated calcium ion}, volume={117}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1517039}, DOI={10.1063/1.1517039}, number={21}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Bakó, I. and Hutter, J. and Pálinkás, G.}, year={2002}, month=dec, pages={9838–9843} }