A series of geometry, frequency, and energy calculations of aquabismuth(III) complexes were carried out at up to the MP2/CEP-121G* level. A thorough examination of all species up to and including enneacoordinate species was carried out. The structures of the complexes are compared with experimental data where available. Deviations from the most highly symmetric structures are consistent with the inert-pair effect. In addition, protonated bismuth–oxo clusters of the stoichiometry Bi6O8–n(OH)n(2+n)+, n = 0–4 are examined. The Raman spectrum of bismuth perchlorate with added perchloric and hydrochloric acid is measured.Key words: bismuth, aqua complexes, ab initio, Raman spectra.

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

The structure of tin(II) is not well known in aqueous solution. The energies, structures, and vibrational frequencies of [Sn(H2O)n,]2+ n = 0–9, 18 have been calculated at the Hartree–Fock and second order Møller–Plesset levels of theory using the CEP, LANL2, and SDD effective core potentials in combination with their associated basis sets, or with the 6-31G* and 6-31+G* basis sets. The tin–oxygen distances and totally symmetric stretching frequency of the aquatin(II) ions were compared with each other, and with solution measurements where available.

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