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.
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IBM Journal of Research and Development
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06 April 2010
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