Comparison of the electric moments obtained from finite basis set and finite-difference Hartree-Fock calculations for diatomic molecules - art. no. 062503

摘要

A comparison is made of the accuracy with which the electric moments mu, Theta, Omega, and 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 N-2, CO, BF, CN-, NO+, BeF, BO, CN, N-2(+), A1F, GaF, InF, TIF, MgF, CaF, and SrF molecules are determined using basis sets and grids that have been employed in previous studies of the Hartree-Fock energy. [References: 33]