ELECTRONIC STATES OF MOLTEN CHLORIDES OF ALKALI-METALS, MAGNESIUM ANDZINC

Electronic states of the molten chlorides of alkali metals, magnesium and zinc have been investigated using DV-Xalpha molecular orbital calc ulation. Bond order and ionisity were utilized to clarify charge distr ibutions between metal ions and chlorine ions. The results are as foll ows: (1) Within the molten chlorides of alkali metals, as the atomic n umber increases, the ionisity becomes higher and the bond order become s lower, that is, the strength of the covalent bond becomes lower. (2) The molten chlorides of magnesium and zinc metals are higher in the s trength of covalent bond than the molten chlorides of alkali metals. T his is probably the reason for the formation of the complex ions of th e molten chlorides of magnesium and zinc. (3) It was found that the mo lten chlorides with higher bond order values showed the lower equivale nt conductivities. Thus, it is found that the molecular orbital calcul ation is very useful in investigating the electronic states of molten salts.