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 M\ddotossbauer isomer shifts and its related electronic charge densities for some substances, the electronic charge density at nuclear site of \alpha iron have been computed for an octahedral cluster Fe₆ with SCF MS-X_\alpha 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 \alpha iron have also been calculated and discussed.