A first principles molecular dynamics simulation of the hydrated magnesium ion

Felice C Lightstone, Eric Schwegler, Randolph Q. Hood, François Gygi, Giulia Galli

Research output: Contribution to journalArticle

143 Scopus citations

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 languageEnglish (US)
Pages (from-to)549-555
Number of pages7
JournalChemical Physics Letters
Volume343
Issue number5-6
DOIs
StatePublished - Aug 10 2001
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

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