SCF molecular-orbital studies of the sulphate ion by the scattered-wave model

The scattered-wave model, a new approach to calculating the electronic structures of complex polyatomic molecules and polyatomic clusters in solids, is illustrated for the case of the sulfate ion. The generation of self-consistent Hartree-Fock-Slater Xα molecular orbitals by this technique requires a relatively small amount of computational time. The present results are compared with those obtained for the sulfate ion by SCF-LCAO methods. An interpretation of the scattered-wave model in terms of Löwdin partitioning theory is also presented.