Journal
CHEMICAL PHYSICS LETTERS
Volume 343, Issue 5-6, Pages 549-555Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(01)00735-7
Keywords
-
Ask authors/readers for more resources
First principles molecular dynamics has been used to investigate the solvation of Mg2+ in water. In agreement with experiment, we find that the first solvation shell around Mg2+. contains six water molecules in an octahedral arrangement. The electronic structure of first solvation shell water molecules has been examined with a localized orbital analysis. We find that water molecules tend to asymmetrically coordinate Mg2+ through one of the oxygen lone pair orbitals and that the first solvation shell dipole moments increase by 0.2 Debye relative to pure liquid water. (C) 2001 Published by Elsevier Science B.V.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available