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

Publisher Website
Google Scholar
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.

This publication has 13 references indexed in Scilit: