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

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

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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 languageEnglish (US)
Pages (from-to)89-94
Number of pages6
JournalChemical Physics
Volume133
Issue number1
DOIs
StatePublished - 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.

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