A comparison of finite difference and finite basis set Hartree-Fock calculations for the N2 molecule with finite nuclei

Abstract

A comparison is made of the finite-difference method and finite basis set approach (the algebraic approximation) in calculations using the Hartree-Fock model for the ground (X 1Σg+) state of the nitrogen molecule with finite nuclei. Finite difference Hartree-Fock energies are determined for the Gaussian nuclear model and the Fermi nuclear model as well as the usual point nucleus. Finite basis set Hartree-Fock energies are calculated for a Gaussian nuclear model using part of a sequence of even-tempered basis sets of Gaussian-type functions which in a previously reported study with a point nucleus model have been shown to support an accuracy approaching 1 μHartree in the total Hartree-Fock en..