The potential energy curves for the ground states of Na2 and Na2+ are calculated within the local spin-density approximation, using model pseudopotentials to simulate core effects. Our results compare very well with the experimental data and the results of much more elaborate configuration interaction calculations. We also find that at intermediate nuclear separations, where the local density approximation breaks down, the local spin-density formalism still allows a good description of the binding energy curve.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry