抄録
In order to make clear the electronic state of Mn++ ion in MnO crystal, the cohesive energy of this crystal was calculated quantum-mechanically, using a variation method. In this case, the analytical wave function with one parameter for the 3d electron of Mn++ ion was taken as the variational function. This work was developed on the basis of the Heitler-London approximation.
The computed cohesive energy was 812 Kcal/mol, the result of which is compared with the experimental value of 923 Kcal/mol.
As a result of calculation we find that this simple picture is also effective in case of transition metal oxide and the charge distribution of Mn++ ion is rather compact within the crystal.
