Structure and dynamics of hydrated : An ab initio quantum mechanical/charge field simulation

Structural properties of the hydrated Ag(I) ion have been investigated by ab initio quantum mechanical charge field (QMCF) molecular dynamics (MD) simulations at double zeta HF quantum mechanical level. The first shell coordination number was found to be six. Several other structural parameters such as constrained angular and radial distribution functions allowed the full characterisation of the hydration structure of the Ag(I) ion in dilute aqueous solution. The mean ligand residence time for the first hydration shell was found to be 1.25 ps, indicating that this ion acts as a structure breaking agent.