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

In order to investigate the M6ssbauer isomer shifts and its related electronic charge densities for some substances, the electronic charge density at nuclear site of a iron have been computed for an octahedral cluster Fe₆ with SCF MS-X_α method. Some other electronic structure parameters of the cluster have also been obtained, such as the orbital energy distri- bution, the electron density of states, the Fermi level and various kinds of electron energies, etc. The cohesive energy of α iron have also been calculated and discussed.