An Ab Initio Investigation of the Hydration of Lead(II)

The structure of lead(II) is not well known in aqueous solution. Hartree–Fock and second order Møller–Plesset levels theory using the CEP, LANL2, SDD effective core potentials combination with their associated basis sets, or 6-31G* 6-31+G* sets were used to calculate energies, structures, vibrational frequencies Pb2+(H2O)n, n = 0–9, 18. lead–oxygen distances totally symmetric stretching frequency aqualead(II) ions from different compared each other, solution measurements where available. calculations support a hemidirected hexacoordinate structure.