A CEPA2 investigation of the He-He and He-Li⁺ potential functions

An ab initio investigation of the He-He and He-Li+ ground state potential functions has been carried out using the CEPA2 formalism. A large gaussian basis set, optimised for the He-He interaction, was used to calculate the potentials from R = 1.0 a 0 to 15.0 a 0. Two electron integrals generated in the He-He calculation were used in the computation of the He-Li+ interaction. For He-He the well depth was found to be 9.55 K at R = 5.67 a 0. The He-Li+ well depth was determined to be 2.955 mE h† at R = 3.58 a 0.