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

1986; Taylor & Francis; Volume: 58; Issue: 3 Linguagem: Inglês

10.1080/00268978600101441

1362-3028

Ulrich E. Senff, P.G. Burton,

Chemical Thermodynamics and Molecular Structure

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.