Many-body effects in ion-water interactions: Fe3+ in water

L. A. Curtiss; J. W. Halley; J. Hautman

doi:10.1016/0301-0104(89)80101-6

Many-body effects in ion-water interactions: Fe³⁺ in water

L. A. Curtiss
, J. W. Halley
, J. Hautman

Physics and Astronomy (Twin Cities)

Research output: Contribution to journal › Article › peer-review

47 Scopus citations

Abstract

Two-, three-, and four-body interaction energies are calculated for tetrahedral, octahedral, and cubic arrangements of H₂O molecules around an Fe³⁺ ion using ab initio molecular orbital theory. The results show a slow convergence of the interaction terms and the importance of many-body effects, which may account for the incorrect coordination number obtained using ab initio pair potentials in computer simulations of Fe³⁺ and other multivalent ions in water.

Original language	English (US)
Pages (from-to)	89-94
Number of pages	6
Journal	Chemical Physics
Volume	133
Issue number	1
DOIs	https://doi.org/10.1016/0301-0104(89)80101-6
State	Published - May 1 1989

Bibliographical note

Funding Information:
This work is supported by the US Department of Energy, Division of Materials Sciences,O ffice of Basic Energy Sciences,u nder Contract W-3 1-1 09-ENG-38.

Publisher link

10.1016/0301-0104(89)80101-6

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title = "Many-body effects in ion-water interactions: Fe3+ in water",

abstract = "Two-, three-, and four-body interaction energies are calculated for tetrahedral, octahedral, and cubic arrangements of H2O molecules around an Fe3+ ion using ab initio molecular orbital theory. The results show a slow convergence of the interaction terms and the importance of many-body effects, which may account for the incorrect coordination number obtained using ab initio pair potentials in computer simulations of Fe3+ and other multivalent ions in water.",

author = "Curtiss, \{L. A.\} and Halley, \{J. W.\} and J. Hautman",

note = "Funding Information: This work is supported by the US Department of Energy, Division of Materials Sciences,O ffice of Basic Energy Sciences,u nder Contract W-3 1-1 09-ENG-38.",

year = "1989",

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T1 - Many-body effects in ion-water interactions

T2 - Fe3+ in water

AU - Curtiss, L. A.

AU - Halley, J. W.

AU - Hautman, J.

N1 - Funding Information: This work is supported by the US Department of Energy, Division of Materials Sciences,O ffice of Basic Energy Sciences,u nder Contract W-3 1-1 09-ENG-38.

PY - 1989/5/1

Y1 - 1989/5/1

N2 - Two-, three-, and four-body interaction energies are calculated for tetrahedral, octahedral, and cubic arrangements of H2O molecules around an Fe3+ ion using ab initio molecular orbital theory. The results show a slow convergence of the interaction terms and the importance of many-body effects, which may account for the incorrect coordination number obtained using ab initio pair potentials in computer simulations of Fe3+ and other multivalent ions in water.

AB - Two-, three-, and four-body interaction energies are calculated for tetrahedral, octahedral, and cubic arrangements of H2O molecules around an Fe3+ ion using ab initio molecular orbital theory. The results show a slow convergence of the interaction terms and the importance of many-body effects, which may account for the incorrect coordination number obtained using ab initio pair potentials in computer simulations of Fe3+ and other multivalent ions in water.

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