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Density functional studies of the cobaltous acid dimer : preliminary results

Gajewski G., Latajka Z., Ratajczak H.

Bulletin of the Polish Academy of Sciences. Chemistry

2002

Vol. 50, No. 2

131-137

The structure, interaction energy and vibrational frequencies of the hydrogen bonded cobaltous acid monomer and dimer were investigated at the B3LYP level with the CEP-31G** basis set. The cobaltous acid forms stable cyclic dimer with the dimerization energy of about -14 kcal/mol. The structural parameters of monomers are strongly perturbed upon dimerization, and the vibrational spectra are predicted to show large vibrational shifts compared with the monomer spectra.