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

139 Citations (Scopus)

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

Fingerprint

Magnesium
Solvation
Molecular dynamics
magnesium
solvation
Ions
molecular dynamics
Water
Computer simulation
water
ions
simulation
Molecules
Shells (structures)
molecules
orbitals
Dipole moment
Electronic structure
dipole moments
Oxygen

ASJC Scopus subject areas

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

Cite this

A first principles molecular dynamics simulation of the hydrated magnesium ion. / Lightstone, Felice C; Schwegler, Eric; Hood, Randolph Q.; Gygi, François; Galli, Giulia.

In: Chemical Physics Letters, Vol. 343, No. 5-6, 10.08.2001, p. 549-555.

Research output: Contribution to journalArticle

Lightstone, Felice C ; Schwegler, Eric ; Hood, Randolph Q. ; Gygi, François ; Galli, Giulia. / A first principles molecular dynamics simulation of the hydrated magnesium ion. In: Chemical Physics Letters. 2001 ; Vol. 343, No. 5-6. pp. 549-555.
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