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Theoretical study of several Fe(H 2 o) n 2+ clusters at different temperatures
Author(s) -
GonzáalezLafont A.,
Lluch J. M.,
Oliva A.,
Bertrágn J.
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560290532
Subject(s) - cluster (spacecraft) , monte carlo method , work (physics) , symmetry (geometry) , molecule , chemistry , ion , atomic physics , thermodynamics , physics , crystallography , quantum mechanics , mathematics , geometry , statistics , computer science , programming language
Abstract Several Fe(H 2 O) n 2+ 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(H 2 O) 8 2+ cluster presents a D 4d symmetry. This structure is slightly distorted as far as the temperature is increased. The validity of these theoretical predictions is discussed.