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Structure and vibrational spectra of
XO2 molecules and XO32- ions (X = S, Se and Te)
were calculated with the Hartree-Fock and configuration interaction methods
and also with perturbation theory (MP2). The basis sets of double zeta and
triple zeta quality and relativistic effective core potentials were applied.
A role of the electronic correlation was studied. The Hartree-Fock method and the
configuration interaction approach with all singles and doubles were used to
calculate equilibrium geometries, force constants, vibrational frequencies,
and infrared intensities for the series of XO42- ions
(X = S, Se, Te, Cr, Mo, W). Comparison of the results of calculation with
available experimental data was performed. Correlations of properties of free
XO42- ions and corresponding XO4 fragments
of M2XO4 molecules for sulfates, selenates, tellurates,
chromates, molybdates, and tungstates of alkali metals were studied. |
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