Molecular dynamics study of the structure and dynamics of Zn2+ ion in water

Molecular dynamics calculations of hydrated zinc ion show the formation of a stable octahedral hydration shell around the Zn2+ ion. The OH bond lengths in the octahedral molecules are longer than outside the shell by 0.02 Å and correspondingly the OH stretching modes are shifted downwards by about 270 cm−1. The density of vibrational states is analysed in terms of motions of the building entities and a description of the dynamics of Zn(H2O)62+ octahedron is proposed. The modelling results compare very satisfactory with available experimental data.