The solvation structure of Pb(II) in dilute aqueous solution: an ab initio quantum mechanical/molecular mechanical molecular dynamics approach

Structural properties of the hydrated Pb(II) ion have been investigated by ab initio quantum mechanical/molecular mechanical molecular dynamics simulations at Hartree-Fock quantum mechanical level. The first shell coordination number was found to be nine, and several other structural parameters such as angular distribution functions, radial distribution functions, and tilt- and theta-angle distributions allow the full characterization of the hydration structure of the Pb(II) ion.