Calculations of Electric Field Gradients in H2+ and H2 Using Single-Center Wavefunctions

Abstract

Calculations have been made of the electric field gradient at the proton in H2+ and H2 with single-center wavefunctions, where the expansion center is at one of the protons, or at the midpoint. In all cases, the electric field gradients are in good agreement with experiment; although, for a given amount of computational effort, the midpoint expansions appear superior. Apparently this is due, in part at least, to the fact that a large contribution to the electric field gradient comes from the electrons in the bonding region.