Publication
The Journal of Chemical Physics
Paper

Interaction potential between Li+ and H2. I. Region appropriate for rotational excitation

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Abstract

A self-consistent-field calculation of the interaction energy between Li+(1S) and H2(X 1∑g+) has been computed with the H2 separation fixed at 1.4 a.u. The binding energy, De, of Hü and the total energy of Li+ are determined to within 0.01 eV of the Hartree-Fock limit. An analytical fit to the interaction surface is presented in the form V(r, θ) =v 0(r)+v2(r)P2(cosθ)+v4P 4(cosθ) to facilitate collision studies. At long range in the nonoverlap region, the ab initio results are found to be in very good accord with perturbation theory estimates.

Date

18 Sep 2003

Publication

The Journal of Chemical Physics

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