Irregular structure of the hydrated Ag+ in aqueous solution and its Dynamics: An insight from perturbation theory hybrid forces molecular dynamics simulation

Abstract

The structural and dynamical properties of hydrated Ag+ in a water solution were investigated theoretically using hybrid forces molecular dynamics simulation. The quantum mechanical region was treated using the resolution of identity MP2 (RI-MP2) level of a theory enabling the description of the properties of the hydration shell accurately.In contrast to the previously reported linear configuration, the first hydration shell had an irregular shape, with an average coordination number of 5.5. The Ag+–O distance in the first hydration shell was 2.59 Å. The mean residence time of water molecules in the first hydration shell was 0.89 ps, indicating that Ag+ acted as a structure-breaking agent.