Abstract
A Quantum Mechanical Charge Field Molecular Dynamics (QMCF-MD) study of As(III) in aqueous medium was carried out, in order to gain insight into its solvation behavior, both in structural and dynamic aspects. Immediately after the formation of the hydrated As 3 + ion, a two step hydrolysis was observed resulting in the As(OH) 2 + species which seems to be the stable species of As(III) in water.
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