Frank Rebentrost, William A. Lester Jr.
The Journal of Chemical Physics
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.
Frank Rebentrost, William A. Lester Jr.
The Journal of Chemical Physics
Barbara J. Garrison, William A. Lester Jr., et al.
The Journal of Chemical Physics
Barbara J. Garrison, William A. Lester Jr., et al.
The Journal of Chemical Physics
Albert C. Yates, William A. Lester Jr.
Chemical Physics Letters