An intermolecular potential function for the Fe(II)–H<inf>2</inf>O system from ab initio calculations

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Abstract

An intermolecular potential for the Fe(II)–H2O system has been determined from ab initio calculations which have been obtained with Huzinaga's MINI‐2 basis set. Interaction energies for more than 100 points of the potential energy surface were fitted to an analytical function that contains 11 adjustable parameters. The goodness of the fitting and its applicability to the study of Fe(H2O) n2+ clusters and to Monte Carlo simulations are discussed. Copyright © 1986 John Wiley & Sons, Inc.
Original languageEnglish
Pages (from-to)663-670
JournalInternational Journal of Quantum Chemistry
Volume30
Issue number5
DOIs
Publication statusPublished - 1 Jan 1986

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