Knowledge Bank

“The potential energy curves of $Li2$ and LiH were constructed for values of the internuclear distance between zero and fifty atomic units. A two electron valence bond approximation was used. The purpose of the calculation was to test the usefulness of a molecular screening $parameter.1$ The screening parameter of three different physical models was tested for each molecule. The numerical results were similar to the results obtained in other “two electron” calculation, but the present method provided a simpler set of integrals to evaluate. $Li2$ has been found to be more sensitive to the type of wave function used. The screening parameter chosen should be consistent with the physical model used in the calculation.”