FERROELECTRICS, cilt.307, ss.45-52, 2004 (SCI-Expanded)
We report the results of electronic structure calculations for several types Of MoO4-clusters in the Gd-2(MoO4)(3) structure in ferroelectric and paraelectric phase by using cluster ab initio restricted Hartree Fock method. The results give a variational approximation to the ground state electron densities of these clusters within the framework of ab initio restricted Hartree Fock (RHF) MO LCAO method.