Evaluation of superconducting transition temperatures by change and response characteristics of the electronic wave function

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Superconducting transition temperatures of B1 transition metal compounds (TiC, TiN, TiO, VC, VN, VO, ZrC, ZrN, ZrB, NbC, NbN and NbO) are investigated by the DV-Xα cluster method. The transition temperature is found to correlate with the ratio of bond overlap population in the cluster models where the center site atom is displaced. The molecular orbital response itself appears to be strongly related to the occurrence of superconductivity. Electron-phonon and/or magnetic interaction therefore appear not to be primary factors, and the orbital response itself would be the universal factor governing superconductivity. Assuming that superconductivity is a chemical reaction phenomenon in a solid, it would be useful to focus on the relation between superconducting properties and catalytic properties in the search for new superconductors.