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) |
|---|---|
| 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 |
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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 journal › Article
}
TY - JOUR
T1 - A first principles molecular dynamics simulation of the hydrated magnesium ion
AU - Lightstone, Felice C
AU - Schwegler, Eric
AU - Hood, Randolph Q.
AU - Gygi, François
AU - Galli, Giulia
PY - 2001/8/10
Y1 - 2001/8/10
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0000387156&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0000387156&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(01)00735-7
DO - 10.1016/S0009-2614(01)00735-7
M3 - Article
AN - SCOPUS:0000387156
VL - 343
SP - 549
EP - 555
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 5-6
ER -