Energy stability, force fields and vibrational spectra of complex fluoride ions MFsub(n+1)sup(-) on the basis of data of nonempirical calculations by MOLCAO SCF method

Using the Hartree-Fock-Roothaan method and two-exponent based of the grouped Gaussian functions (DZ):(9s4p/4s2p)-Li, (9s5p/4s2p)-Be, B, F, (12s8p1d/6s4p1d) - Na, Mg, Al, the equilibrium internuclear distances, strength constants, vibrational frequencies of MFsub(n+1)sup(-) ions (M = Li, Be, B, Na, Mg, Al), entropies and enthalpies of the MFsub(n+1)sup(-) → MFsub(n)+Fsup(-) decay (1) reactions are calculated. The effect of inclusion of diffusive and polarization functions in the basis on the calculation results of the above mentioned properties is studied for the fluorine atoms. It is shown that disregard of diffusive functions by 15-20 kCal/mol increases the decay (1) energy. The calculation results agree with the known experimental data. Regularities in changes of properties in the ion series considered and during the MFsub(n) → MFsub(n+1)sup(-) transition are discussed