Structures, properties and chemical bonds and of ferro aluminates of cement minerals are studied by SCF-X_α-DV method, one of the molecular orbital calculating method in quantum chemistry. The calculated results show that the net charge of Al is higher than that of Fe, the covalent bond of Al-O is weaker than that of Fe-O, and with the increase of Al element content, the net charge of Al becomes higher, the covalent bond of Al O shows weaker, and the energy level of the lowest unoccupied molecular becomes lower, those are just the reason that with the increase of Al element, there is superior hydration activity of ferro aluminates.

Te-Se-I glass and adding As,Ge elements to it are studied with Self Consistent Field Diserete Variational X_α (SCF-DV X_α),one of the molecule orbital calculating methods in quantum chemistry.The chemical bonding is studied to discuss the relations between structures and properties with the variations of compositions of the glasses.The calculated results show that the strength of covalent and ionic bonds are both in the order of Ge-Se > As-Se > Te-Se, which is consistent with the experimental result of glass transition temperature(Tg) of the corresponding glasses.The Te-I bond in which I atom is one coordinate is stronger than that in which I atom is two-coordinate,As-I and As As bonds are both stronger than the two types of Te-I bonds.The weak Te-I bonds have been replaced by the stronger As-I and As-As bonds,which is just the reason why with the increace of As element,the structures and properties of Te₂Se_7-x-IAs_x glasses can be changed.

The relations among structure property and chemical bond of TiC,TiN and TiO ceramics,as well as Nb doped TiC,are studied with SCF Xα DV,one of the quantum chemistry calculating methods.The calculated results are consistent with the experimental results that the hardness and strength are in the order of TiC > TiN > TiO,and when Nb element added to TiC increases,the vacancies being in short of C atom increase,hardness and resistance of the series samples of (Nb_yTi_1-y)C_x decrease correspondingly.