ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560290532
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