Calculation of the Electric Field Gradient at the Nucleus in H2+

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Abstract
The electric field gradient at either nucleus in H2+ is calculated from electronic wavefunctions which use two kinds of basis sets. One basis set is composed entirely of Gaussian-type functions and the other, the so-called improved set, includes an additional function of the form, χ = (ρ − r)l for r ≤ ρ, χ = 0 for r > ρ, centered on each nucleus, where r is the distance from the nucleus and ρ and l are parameters chosen to minimize the electronic energy. The purpose of this χ function is to improve the quality of the wavefunction near the nuclei. The effect of such a function on the electric field gradient at a nucleus is determined in this paper.