The R-matrix method is used in an ab initio study of low energy elastic scattering by He2 + molecular ions. SCF and correlated CI wavefunctions have been used in a two state approximation, which retains the lowest two states, 2∑u + and 2∑g +, of the He2 + molecular ion in the scattering basis. Cross section calculations have been performed at two fixed internuclear separations, 1.8 and 2.0625 a0. At the equilibrium bond separation we have detected and fitted the lowest lying npσ 3Σu + resonances in the 3Σ+ u scattering symmetry. In addition, bound state calculations have also been carried out for the He2 (1σg +1σu2s a3Σu +) state at these two internuclear separations and are seen to compare favorably with MCSCF and SOCI results.
ASJC Scopus subject areas
- Nuclear and High Energy Physics