Electronic structure of theFe2molecule in the local-spin-density approximation

Ab initio self-consistent all-electron spin-polarized calculations have been performed for the ground-state properties of the ${\mathrm{Fe}}_2$ molecule using the local-spin-density approximation. A Gaussian orbital basis is employed and all the two-electron integrals are evaluated analytically. The matrix elements of the exchange-correlation potential are computed numerically. The total energy, the binding energy, the equilibrium distance, vibrational frequency, and the ground-state configurations are reported and compared with other calculations and experimental results.