CALCULATION ON A CLUSTER MODEL FOR THE ELECTRONIC CHARGE-DENSITY AT NUCLEAR SITE AND THE ELECTRONIC-STRUCTURE PARAMETERS OF ALPHA-IRON

In order to investigate the Mossbauer isomer shifts and its related el ectronic charge densities for some substances, the electronic charge d ensity at nuclear site of alpha iron have been computed for an octahed ral cluster Fe6 with SCF MS-X(alpha) method. Some other electronic str ucture parameters of the cluster have also been obtained, such as the orbital energy distribution, the electron density of states, the Fermi level and various kinds of electron energies, etc. The cohesive energ y of alpha iron have also been calculated and discussed.