A quantum chemical and molecular dynamics study of the coordination of Cm(III) in water

Molecular dynamics simulations of Cm(III) in water were performed at two different temperatures, namely, T = 300 K and T = 473 K. Fully ab initio intermolecular potentials were employed. At the lower temperature, T = 300 K, nine water molecules coordinate preferentially the Cm(III) ion in the first coordination sphere, while at the higher temperature, T = 473 K, the preferential coordination number is eight instead of nine. The number of water molecules in the second coordination sphere is not uniquely defined, but the most probable number is 16.