Theoretical study of several Fe(H<inf>2</inf>o)<inf>n</inf><sup>2+</sup> clusters at different temperatures

A. Gonzáalez‐Lafont, J. M. Lluch, A. Oliva, J. Bertrágn

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13 Citations (Scopus)

Abstract

Several Fe(H2O)n2+ clusters, with n up to 20, have been studied, both by energy minimization in the pairwise approximation and by Monte Carlo simulation. In the last case the calculations have been carried out at three different temperatures in order to investigate the effect of thermal agitation. The most interesting result which can be deduced from this work is the existence of eight water molecules in the first hydration shell of the iron (II) ion. A microscopic analysis has shown that the minimum energy structure of the Fe(H2O)82+ cluster presents a D4d symmetry. This structure is slightly distorted as far as the temperature is increased. The validity of these theoretical predictions is discussed. Copyright © 1986 John Wiley & Sons, Inc.
Original languageEnglish
Pages (from-to)1373-1382
JournalInternational Journal of Quantum Chemistry
Volume29
Issue number5
DOIs
Publication statusPublished - 1 Jan 1986

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