Comparison of the electric moments obtained from finite basis set and finite-difference Hartree-Fock calculations for diatomic molecules

Abstract

A comparison is made of the accuracy with which the electric moments \ensuremath{\mu}, \ensuremath{\Theta}, \ensuremath{\Omega}, and \ensuremath{\Phi} can be calculated by using the finite basis set approach (the algebraic approximation) and finite-difference method in calculations employing the Hartree-Fock model for the ground states of 16 diatomic molecules at their experimental equilibrium geometries. Specifically, the ${2}^{n}$-pole moments $n=1,2,3,4,$ for the ${\mathrm{N}}_{2},$ CO, BF, ${\mathrm{CN}}^{\mathrm{\ensuremath{-}}},$ ${\mathrm{NO}}^{+},$ BeF, BO, CN, ${\mathrm{N}}_{2}^{+},$ AlF, GaF, InF, TlF, MgF, CaF, and SrF molecules are determined using basis sets and grids that have been employed in previous studies of the Hartree-Fock energy.