Abstract
The structure of tris-complexes of yttrium and lanthanum with malonic dialdehyde (MDA = C3O2H3) is studied by a non-empirical Hartree-Fock method and also with taking into account the electron correlation by the second order Moller-Plesset perturbation theory using the effective pseudo-potentials to describe the atomic cores and two-exponent valence basis sets supplemented with polarization functions. Three most probable geometrical configurations of the D3, D3h, and C2 nuclei symmetry are considered for each molecule. The D3 structure corresponds to the minimum on the potential energy surface. The D3h and C2v configurations correspond to the transition states on the path of two most energetically favorable intramolecular rearrangements. Using the results of our previous calculations for the Sc(MDA)3 molecule, regularities in the change in molecular parameter values of the series Sc(MDA)3→Y(MDA)3→La(MDA)3 are analyzed. The theoretical and experimental structural and spectral data available in the literature are compared.
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