Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 127, Issue 7, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2768063
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We studied the solvation structures of the divalent metal cations Mg2+ and Ca2+ in ambient water by applying a Car-Parrinello-based constrained molecular dynamics method. By employing the metal-water oxygen coordination number as a reaction coordinate, we could identify distinct aqua complexes characterized by structural variations of the first coordination shell. In particular, our estimated free-energy profile clearly shows that the global minimum for Mg2+ is represented by a rather stable sixfold coordination in the octahedral arrangement, in agreement with experiments. Conversely, for Ca2+ the free-energy curve shows several shallow local minima, suggesting that the hydration structure of Ca2+ is highly variable. Implications for water exchange reactions are also discussed. (c) 2007 American Institute of Physics.
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