The interaction potential between Li+ and HD (with internuclear separation fixed at 1.4 a.u.) was determined by two different methods using the results of a recent self-consistent-field calculation of the potential energy surface for Li+-H2. In one method, Li+-HD interaction energies were obtained utilizing an analytical representation of the Li+-H2 surface. The second method used ab initio Li+-H2 interaction energies directly to yield the Li+-HD potential surface by means of interpolation procedures. The interaction potentials determined by the two methods are essentially identical and have been fit to an analytical form, V(r,θ) = ∑lvl(r)Pl(cos θ), to facilitate scattering studies. For large center of mass distances, perturbation theory is in good accord with the potentials constructed by the two procedures.
Note: The Institute of Electrical and Electronics Engineers, Incorporated is distributing this Article with permission of the International Business Machines Corporation (IBM) who is the exclusive owner. The recipient of this Article may not assign, sublicense, lease, rent or otherwise transfer, reproduce, prepare derivative works, publicly display or perform, or distribute the Article.