Abstract
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.
Original language | English (US) |
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Pages (from-to) | 549-555 |
Number of pages | 7 |
Journal | Chemical Physics Letters |
Volume | 343 |
Issue number | 5-6 |
DOIs | |
State | Published - Aug 10 2001 |
Externally published | Yes |
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics