Licenciatura em Química (Sede)

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Teoria do Orbital Molecular e Ressonância Não-sincronizada para supercondutores metálicos
(2022-06-02) Anjos, Eduardo Victor Santana dos; Bastos, Cristiano Costa; http://lattes.cnpq.br/6385190604693576; http://lattes.cnpq.br/4546705612868813
It was used the Molecular Orbital Theory (MOT) and the RVB Theory (Resonating Valence Bonding) to study metallic superconductivity. From the occupations of the natural orbitals, obtained using the Hartree-Fock-Roothaan method and the LanL1MB basis function, we used the average valences and the variations of metallic radius to calculate the critical temperature (Tc) of thirty-seven metals. A consistent prediction for the critical temperatures of superconducting metals was made and cor-rectly determined eight metals that are not superconducting under normal conditions Au, Ag, Cu, Sc, Y, Mn, Fe, Ni and Co, obtaining Tc tending to zero. Linear regression between critical temperature predictions and experimental values gave a satisfactory value with a coefficient of determination of 0.95. It was possible to classify ten crest superconductors and eighteen trough superconductors, applying the Pauling meth-odology that correlates the phonon wave with electron transfer. No such prediction had been made so far.