ELECTRIC-FIELD GRADIENT CALCULATIONS FOR ATOMS WITH AXIAL SYMMETRY

Restricted open-shell Hartree-Fock and unrestricted Hartree-Fock calcu lations of the electric-field gradient in atoms B, N, O, Al, S, and Cl were performed by relieving the spherical symmetric constraint. The S ternheimer's core polarization effect is then automatically taken into account. The orbitals produced by the axial symmetric self-consistent field are found to have axial symmetry of s-d and p-f mixing types. H owever, the nonequivalence of the three p orbitals also gives rise to ambiguity. (C) 1996 John Wiley & Sons, Inc.